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

C54H76Cl3F3IN3O8 — CID 158741846

IUPACN-[[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
SMILESCC(C)(C)OC(=O)NCC1CC1c1cc(Cl)ccc1O.CCCCI.CCCCOc1ccc(Cl)cc1C1CC1CNC(=O)C(F)(F)F.CCCCOc1ccc(Cl)cc1C1CC1CNC(=O)OC(C)(C)C
InChIInChI=1S/C19H28ClNO3.C16H19ClF3NO2.C15H20ClNO3.C4H9I/c1-5-6-9-23-17-8-7-14(20)11-16(17)15-10-13(15)12-21-18(22)24-19(2,3)4;1-2-3-6-23-14-5-4-11(17)8-13(14)12-7-10(12)9-21-15(22)16(18,19)20;1-15(2,3)20-14(19)17-8-9-6-11(9)12-7-10(16)4-5-13(12)18;1-2-3-4-5/h7-8,11,13,15H,5-6,9-10,12H2,1-4H3,(H,21,22);4-5,8,10,12H,2-3,6-7,9H2,1H3,(H,21,22);4-5,7,9,11,18H,6,8H2,1-3H3,(H,17,19);2-4H2,1H3
InChIKeyIMJVGEBKGAKTEN-UHFFFAOYSA-N
MW1185.47 g/mol
LogP15.34
Rot. Bonds19

About 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

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 (PubChem CID 158741846) has the molecular formula C54H76Cl3F3IN3O8 and a molecular weight of 1185.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID158741846
Molecular FormulaC54H76Cl3F3IN3O8
Molecular Weight1185.47 g/mol
Exact Mass1183.37
IUPAC NameN-[[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
SMILESCC(C)(C)OC(=O)NCC1CC1c1cc(Cl)ccc1O.CCCCI.CCCCOc1ccc(Cl)cc1C1CC1CNC(=O)C(F)(F)F.CCCCOc1ccc(Cl)cc1C1CC1CNC(=O)OC(C)(C)C
InChIInChI=1S/C19H28ClNO3.C16H19ClF3NO2.C15H20ClNO3.C4H9I/c1-5-6-9-23-17-8-7-14(20)11-16(17)15-10-13(15)12-21-18(22)24-19(2,3)4;1-2-3-6-23-14-5-4-11(17)8-13(14)12-7-10(12)9-21-15(22)16(18,19)20;1-15(2,3)20-14(19)17-8-9-6-11(9)12-7-10(16)4-5-13(12)18;1-2-3-4-5/h7-8,11,13,15H,5-6,9-10,12H2,1-4H3,(H,21,22);4-5,8,10,12H,2-3,6-7,9H2,1H3,(H,21,22);4-5,7,9,11,18H,6,8H2,1-3H3,(H,17,19);2-4H2,1H3
InChIKeyIMJVGEBKGAKTEN-UHFFFAOYSA-N
XLogP15.34
TPSA144.45 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001185.47
LogP ≤ 515.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 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
tert-butyl N-[[(1S,2S)-2-[2-(cyclopropylmethoxy)-5-hydroxyphenyl]cyclopropyl]methyl]carbamate
CID 89455114
tert-butyl N-[[(1S)-2-[5-bromo-2-(cyclopropylmethoxy)phenyl]cyclopropyl]methyl]carbamate
CID 144599522
tert-butyl N-[3-(4-chloro-2-iodophenoxy)propyl]carbamate
CID 164607116
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
tert-butyl N-[[2-[3-(3-chlorophenyl)phenyl]cyclopropyl]methyl]carbamate
CID 68923896
(2Z)-2-[(2-butoxy-5-chlorophenyl)methylidene]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 66935344
tert-butyl N-[2-(5-chloro-2-iodophenoxy)ethyl]carbamate
CID 175686847
tert-butyl N-[[4-fluoro-1-hydroxy-7-(3-methylbutoxy)-3H-2,1-benzoxaborol-3-yl]methyl]carbamate
CID 123969882
[2-[5-chloro-2-(2-fluoroethoxy)phenyl]cyclopropyl]methanamine
CID 122442261
tert-butyl N-[2-[3-fluoro-4-(3-iodopropoxy)phenyl]ethyl]carbamate
CID 175150532

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)NCC1CC1c1cc(Cl)ccc1O.CCCCI.CCCCOc1ccc(Cl)cc1C1CC1CNC(=O)C(F)(F)F.CCCCOc1ccc(Cl)cc1C1CC1CNC(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is IMJVGEBKGAKTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClNO3.C16H19ClF3NO2.C15H20ClNO3.C4H9I/c1-5-6-9-23-17-8-7-14(20)11-16(17)15-10-13(15)12-21-18(22)24-19(2,3)4;1-2-3-6-23-14-5-4-11(17)8-13(14)12-7-10(12)9-21-15(22)16(18,19)20;1-15(2,3)20-14(19)17-8-9-6-11(9)12-7-10(16)4-5-13(12)18;1-2-3-4-5/h7-8,11,13,15H,5-6,9-10,12H2,1-4H3,(H,21,22);4-5,8,10,12H,2-3,6-7,9H2,1H3,(H,21,22);4-5,7,9,11,18H,6,8H2,1-3H3,(H,17,19);2-4H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 1185.47 g/mol, XLogP of 15.34, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158741846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).