tert-butyl N-(4-chlorophenyl)-N-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)carbamate

C18H19ClF3NO3 — CID 175541705

IUPACtert-butyl N-(4-chlorophenyl)-N-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)carbamate
SMILESCC(C)(C)OC(=O)N(c1ccc(Cl)cc1)C(O)(C#CC1CC1)C(F)(F)F
InChIInChI=1S/C18H19ClF3NO3/c1-16(2,3)26-15(24)23(14-8-6-13(19)7-9-14)17(25,18(20,21)22)11-10-12-4-5-12/h6-9,12,25H,4-5H2,1-3H3
InChIKeyMMLCQGMSJWXWOS-UHFFFAOYSA-N
MW389.80 g/mol
LogP4.75
Rot. Bonds2

About tert-butyl N-(4-chlorophenyl)-N-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)carbamate

tert-butyl N-(4-chlorophenyl)-N-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)carbamate (PubChem CID 175541705) has the molecular formula C18H19ClF3NO3 and a molecular weight of 389.80 g/mol. Its IUPAC name is tert-butyl N-(4-chlorophenyl)-N-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-chlorophenyl)-N-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)carbamate
PubChem CID175541705
Molecular FormulaC18H19ClF3NO3
Molecular Weight389.80 g/mol
Exact Mass389.10
IUPAC Nametert-butyl N-(4-chlorophenyl)-N-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)carbamate
SMILESCC(C)(C)OC(=O)N(c1ccc(Cl)cc1)C(O)(C#CC1CC1)C(F)(F)F
InChIInChI=1S/C18H19ClF3NO3/c1-16(2,3)26-15(24)23(14-8-6-13(19)7-9-14)17(25,18(20,21)22)11-10-12-4-5-12/h6-9,12,25H,4-5H2,1-3H3
InChIKeyMMLCQGMSJWXWOS-UHFFFAOYSA-N
XLogP4.75
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.80
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-bromo-N-(4-chlorophenyl)carbamate
CID 87186979
tert-butyl N-phenyl-N-(trifluoromethyl)carbamate
CID 69487497
tert-butyl 4-(4-chloro-N-methylanilino)piperidine-1-carboxylate
CID 169123222
tert-butyl N-[2-(1-cyclopropyl-4,4-difluoro-3-hydroxypent-1-yn-3-yl)-5-ethenyl-4-fluorophenyl]carbamate
CID 172547790
(2S)-2-[4-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(4-fluorophenyl)propanoic acid
CID 151542424
tert-butyl N-[1-(4-chlorophenyl)-5-methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-yl]-N-methylcarbamate
CID 71045441
tert-butyl 4-[1-(4-chlorophenyl)-1-hydroxypropyl]piperidine-1-carboxylate
CID 70946864
tert-butyl N-(4-chlorophenyl)-N-[5-(iodomethyl)-1-sulfonyl-3,4-dihydro-2H-naphthalen-2-yl]carbamate
CID 131745821
tert-butyl N-[1-(4-chlorophenyl)cyclobutyl]-N-methylcarbamate
CID 91308995
tert-butyl 2-[4-[1-chloro-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]phenyl]acetate;tert-butyl 2-[4-[1-(4-chlorophenyl)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]acetate
CID 158393476
tert-butyl N-tert-butyl-N-[4-[2-iodo-3-(trifluoromethyl)imidazol-4-yl]phenyl]carbamate
CID 177240869
2-[5-chloro-2-(2-phenylpropan-2-ylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol
CID 15449197

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-chlorophenyl)-N-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)carbamate?
The IUPAC name of tert-butyl N-(4-chlorophenyl)-N-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)carbamate (CID 175541705) is tert-butyl N-(4-chlorophenyl)-N-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(4-chlorophenyl)-N-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(4-chlorophenyl)-N-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)carbamate is CC(C)(C)OC(=O)N(c1ccc(Cl)cc1)C(O)(C#CC1CC1)C(F)(F)F.
What is the InChIKey of tert-butyl N-(4-chlorophenyl)-N-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)carbamate?
The InChIKey is MMLCQGMSJWXWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF3NO3/c1-16(2,3)26-15(24)23(14-8-6-13(19)7-9-14)17(25,18(20,21)22)11-10-12-4-5-12/h6-9,12,25H,4-5H2,1-3H3.
What are the key properties of tert-butyl N-(4-chlorophenyl)-N-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)carbamate?
tert-butyl N-(4-chlorophenyl)-N-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)carbamate has a molecular weight of 389.80 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-chlorophenyl)-N-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)carbamate is sourced from PubChem (CID 175541705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).