3-bromoprop-1-yne;tert-butyl N-[[2-(5-chloro-4-fluoro-2-hydroxyphenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-(5-chloro-4-fluoro-2-prop-2-ynoxyphenyl)cyclopropyl]methyl]carbamate;[2-(5-chloro-4-fluoro-2-prop-2-ynoxyphenyl)cyclopropyl]methanamine;hydrochloride

C49H57BrCl4F3N3O7 — CID 159398550

IUPAC3-bromoprop-1-yne;tert-butyl N-[[2-(5-chloro-4-fluoro-2-hydroxyphenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-(5-chloro-4-fluoro-2-prop-2-ynoxyphenyl)cyclopropyl]methyl]carbamate;[2-(5-chloro-4-fluoro-2-prop-2-ynoxyphenyl)cyclopropyl]methanamine;hydrochloride
SMILESC#CCBr.C#CCOc1cc(F)c(Cl)cc1C1CC1CN.C#CCOc1cc(F)c(Cl)cc1C1CC1CNC(=O)OC(C)(C)C.CC(C)(C)OC(=O)NCC1CC1c1cc(Cl)c(F)cc1O.Cl
InChIInChI=1S/C18H21ClFNO3.C15H19ClFNO3.C13H13ClFNO.C3H3Br.ClH/c1-5-6-23-16-9-15(20)14(19)8-13(16)12-7-11(12)10-21-17(22)24-18(2,3)4;1-15(2,3)21-14(20)18-7-8-4-9(8)10-5-11(16)12(17)6-13(10)19;1-2-3-17-13-6-12(15)11(14)5-10(13)9-4-8(9)7-16;1-2-3-4;/h1,8-9,11-12H,6-7,10H2,2-4H3,(H,21,22);5-6,8-9,19H,4,7H2,1-3H3,(H,18,20);1,5-6,8-9H,3-4,7,16H2;1H,3H2;1H
InChIKeyQGIAAGOQWLPQET-UHFFFAOYSA-N
MW1078.72 g/mol
LogP11.92
Rot. Bonds12

About 3-bromoprop-1-yne;tert-butyl N-[[2-(5-chloro-4-fluoro-2-hydroxyphenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-(5-chloro-4-fluoro-2-prop-2-ynoxyphenyl)cyclopropyl]methyl]carbamate;[2-(5-chloro-4-fluoro-2-prop-2-ynoxyphenyl)cyclopropyl]methanamine;hydrochloride

3-bromoprop-1-yne;tert-butyl N-[[2-(5-chloro-4-fluoro-2-hydroxyphenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-(5-chloro-4-fluoro-2-prop-2-ynoxyphenyl)cyclopropyl]methyl]carbamate;[2-(5-chloro-4-fluoro-2-prop-2-ynoxyphenyl)cyclopropyl]methanamine;hydrochloride (PubChem CID 159398550) has the molecular formula C49H57BrCl4F3N3O7 and a molecular weight of 1078.72 g/mol. Its IUPAC name is 3-bromoprop-1-yne;tert-butyl N-[[2-(5-chloro-4-fluoro-2-hydroxyphenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-(5-chloro-4-fluoro-2-prop-2-ynoxyphenyl)cyclopropyl]methyl]carbamate;[2-(5-chloro-4-fluoro-2-prop-2-ynoxyphenyl)cyclopropyl]methanamine;hydrochloride.

Molecular Properties

Compound Name3-bromoprop-1-yne;tert-butyl N-[[2-(5-chloro-4-fluoro-2-hydroxyphenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-(5-chloro-4-fluoro-2-prop-2-ynoxyphenyl)cyclopropyl]methyl]carbamate;[2-(5-chloro-4-fluoro-2-prop-2-ynoxyphenyl)cyclopropyl]methanamine;hydrochloride
PubChem CID159398550
Molecular FormulaC49H57BrCl4F3N3O7
Molecular Weight1078.72 g/mol
Exact Mass1075.21
IUPAC Name3-bromoprop-1-yne;tert-butyl N-[[2-(5-chloro-4-fluoro-2-hydroxyphenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-(5-chloro-4-fluoro-2-prop-2-ynoxyphenyl)cyclopropyl]methyl]carbamate;[2-(5-chloro-4-fluoro-2-prop-2-ynoxyphenyl)cyclopropyl]methanamine;hydrochloride
SMILESC#CCBr.C#CCOc1cc(F)c(Cl)cc1C1CC1CN.C#CCOc1cc(F)c(Cl)cc1C1CC1CNC(=O)OC(C)(C)C.CC(C)(C)OC(=O)NCC1CC1c1cc(Cl)c(F)cc1O.Cl
InChIInChI=1S/C18H21ClFNO3.C15H19ClFNO3.C13H13ClFNO.C3H3Br.ClH/c1-5-6-23-16-9-15(20)14(19)8-13(16)12-7-11(12)10-21-17(22)24-18(2,3)4;1-15(2,3)21-14(20)18-7-8-4-9(8)10-5-11(16)12(17)6-13(10)19;1-2-3-17-13-6-12(15)11(14)5-10(13)9-4-8(9)7-16;1-2-3-4;/h1,8-9,11-12H,6-7,10H2,2-4H3,(H,21,22);5-6,8-9,19H,4,7H2,1-3H3,(H,18,20);1,5-6,8-9H,3-4,7,16H2;1H,3H2;1H
InChIKeyQGIAAGOQWLPQET-UHFFFAOYSA-N
XLogP11.92
TPSA141.37 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001078.72
LogP ≤ 511.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-bromoprop-1-yne;tert-butyl N-[[2-(5-chloro-4-fluoro-2-hydroxyphenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-(5-chloro-4-fluoro-2-prop-2-ynoxyphenyl)cyclopropyl]methyl]carbamate;[2-(5-chloro-4-fluoro-2-prop-2-ynoxyphenyl)cyclopropyl]methanamine;hydrochloride with MolForge

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Related Compounds

3-bromo-2-methylprop-1-ene;tert-butyl N-[[2-(5-chloro-2-hydroxyphenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-[5-chloro-2-(2-methylprop-2-enoxy)phenyl]cyclopropyl]methyl]carbamate;[2-[5-chloro-2-(2-methylprop-2-enoxy)phenyl]cyclopropyl]methanamine;hydrochloride
CID 162224320
tert-butyl N-[[2-(4,5-difluoro-2-propoxyphenyl)cyclopropyl]methyl]carbamate
CID 122461943
3-bromoprop-1-ene;tert-butyl N-[[2-(2,3-dichloro-6-hydroxyphenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-(2,3-dichloro-6-prop-2-enoxyphenyl)cyclopropyl]methyl]carbamate;[2-(2,3-dichloro-6-prop-2-enoxyphenyl)cyclopropyl]methanamine;hydrochloride
CID 161311611
tert-butyl N-[[(1S,2S)-2-[2-(cyclopropylmethoxy)-5-hydroxyphenyl]cyclopropyl]methyl]carbamate
CID 89455114
[2-(5-chloro-4-fluoro-2-hydroxyphenyl)cyclopropyl]methyl carbamate
CID 175358562
tert-butyl N-[[(1S)-2-[5-bromo-2-(cyclopropylmethoxy)phenyl]cyclopropyl]methyl]carbamate
CID 144599522
N-[[2-(2-butoxy-5-chlorophenyl)cyclopropyl]methyl]-2,2,2-trifluoroacetamide;tert-butyl N-[[2-(2-butoxy-5-chlorophenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-(5-chloro-2-hydroxyphenyl)cyclopropyl]methyl]carbamate;1-iodobutane
CID 158741846
tert-butyl N-[[2-[2-(4-fluorophenyl)phenyl]cyclopropyl]methyl]carbamate
CID 68925073
tert-butyl N-[[2-(2-bromophenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-[2-(4-fluorophenyl)phenyl]cyclopropyl]methyl]carbamate
CID 69412013
tert-butyl N-[[2-(5-fluoro-2-methylindazol-4-yl)cyclopropyl]methyl]carbamate
CID 59334622
tert-butyl N-[[(1R,2R)-2-fluorocyclopropyl]methyl]carbamate
CID 178194635
tert-butyl N-[[2-[3-(3-chlorophenyl)phenyl]cyclopropyl]methyl]carbamate
CID 68923896

Frequently Asked Questions

What is the IUPAC name of 3-bromoprop-1-yne;tert-butyl N-[[2-(5-chloro-4-fluoro-2-hydroxyphenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-(5-chloro-4-fluoro-2-prop-2-ynoxyphenyl)cyclopropyl]methyl]carbamate;[2-(5-chloro-4-fluoro-2-prop-2-ynoxyphenyl)cyclopropyl]methanamine;hydrochloride?
The IUPAC name of 3-bromoprop-1-yne;tert-butyl N-[[2-(5-chloro-4-fluoro-2-hydroxyphenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-(5-chloro-4-fluoro-2-prop-2-ynoxyphenyl)cyclopropyl]methyl]carbamate;[2-(5-chloro-4-fluoro-2-prop-2-ynoxyphenyl)cyclopropyl]methanamine;hydrochloride (CID 159398550) is 3-bromoprop-1-yne;tert-butyl N-[[2-(5-chloro-4-fluoro-2-hydroxyphenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-(5-chloro-4-fluoro-2-prop-2-ynoxyphenyl)cyclopropyl]methyl]carbamate;[2-(5-chloro-4-fluoro-2-prop-2-ynoxyphenyl)cyclopropyl]methanamine;hydrochloride.
What is the SMILES notation for 3-bromoprop-1-yne;tert-butyl N-[[2-(5-chloro-4-fluoro-2-hydroxyphenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-(5-chloro-4-fluoro-2-prop-2-ynoxyphenyl)cyclopropyl]methyl]carbamate;[2-(5-chloro-4-fluoro-2-prop-2-ynoxyphenyl)cyclopropyl]methanamine;hydrochloride?
The canonical SMILES for 3-bromoprop-1-yne;tert-butyl N-[[2-(5-chloro-4-fluoro-2-hydroxyphenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-(5-chloro-4-fluoro-2-prop-2-ynoxyphenyl)cyclopropyl]methyl]carbamate;[2-(5-chloro-4-fluoro-2-prop-2-ynoxyphenyl)cyclopropyl]methanamine;hydrochloride is C#CCBr.C#CCOc1cc(F)c(Cl)cc1C1CC1CN.C#CCOc1cc(F)c(Cl)cc1C1CC1CNC(=O)OC(C)(C)C.CC(C)(C)OC(=O)NCC1CC1c1cc(Cl)c(F)cc1O.Cl.
What is the InChIKey of 3-bromoprop-1-yne;tert-butyl N-[[2-(5-chloro-4-fluoro-2-hydroxyphenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-(5-chloro-4-fluoro-2-prop-2-ynoxyphenyl)cyclopropyl]methyl]carbamate;[2-(5-chloro-4-fluoro-2-prop-2-ynoxyphenyl)cyclopropyl]methanamine;hydrochloride?
The InChIKey is QGIAAGOQWLPQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFNO3.C15H19ClFNO3.C13H13ClFNO.C3H3Br.ClH/c1-5-6-23-16-9-15(20)14(19)8-13(16)12-7-11(12)10-21-17(22)24-18(2,3)4;1-15(2,3)21-14(20)18-7-8-4-9(8)10-5-11(16)12(17)6-13(10)19;1-2-3-17-13-6-12(15)11(14)5-10(13)9-4-8(9)7-16;1-2-3-4;/h1,8-9,11-12H,6-7,10H2,2-4H3,(H,21,22);5-6,8-9,19H,4,7H2,1-3H3,(H,18,20);1,5-6,8-9H,3-4,7,16H2;1H,3H2;1H.
What are the key properties of 3-bromoprop-1-yne;tert-butyl N-[[2-(5-chloro-4-fluoro-2-hydroxyphenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-(5-chloro-4-fluoro-2-prop-2-ynoxyphenyl)cyclopropyl]methyl]carbamate;[2-(5-chloro-4-fluoro-2-prop-2-ynoxyphenyl)cyclopropyl]methanamine;hydrochloride?
3-bromoprop-1-yne;tert-butyl N-[[2-(5-chloro-4-fluoro-2-hydroxyphenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-(5-chloro-4-fluoro-2-prop-2-ynoxyphenyl)cyclopropyl]methyl]carbamate;[2-(5-chloro-4-fluoro-2-prop-2-ynoxyphenyl)cyclopropyl]methanamine;hydrochloride has a molecular weight of 1078.72 g/mol, XLogP of 11.92, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromoprop-1-yne;tert-butyl N-[[2-(5-chloro-4-fluoro-2-hydroxyphenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-(5-chloro-4-fluoro-2-prop-2-ynoxyphenyl)cyclopropyl]methyl]carbamate;[2-(5-chloro-4-fluoro-2-prop-2-ynoxyphenyl)cyclopropyl]methanamine;hydrochloride is sourced from PubChem (CID 159398550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).