benzyl N-[1-(4-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamate

C18H17ClF3NO3 — CID 10110785

IUPACbenzyl N-[1-(4-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamate
SMILESO=C(NC(Cc1ccc(Cl)cc1)C(O)C(F)(F)F)OCc1ccccc1
InChIInChI=1S/C18H17ClF3NO3/c19-14-8-6-12(7-9-14)10-15(16(24)18(20,21)22)23-17(25)26-11-13-4-2-1-3-5-13/h1-9,15-16,24H,10-11H2,(H,23,25)
InChIKeyWLEDGDFJYOCHMX-UHFFFAOYSA-N
MW387.79 g/mol
LogP4.10
Rot. Bonds6

About benzyl N-[1-(4-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamate

benzyl N-[1-(4-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamate (PubChem CID 10110785) has the molecular formula C18H17ClF3NO3 and a molecular weight of 387.79 g/mol. Its IUPAC name is benzyl N-[1-(4-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(4-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamate
PubChem CID10110785
Molecular FormulaC18H17ClF3NO3
Molecular Weight387.79 g/mol
Exact Mass387.08
IUPAC Namebenzyl N-[1-(4-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamate
SMILESO=C(NC(Cc1ccc(Cl)cc1)C(O)C(F)(F)F)OCc1ccccc1
InChIInChI=1S/C18H17ClF3NO3/c19-14-8-6-12(7-9-14)10-15(16(24)18(20,21)22)23-17(25)26-11-13-4-2-1-3-5-13/h1-9,15-16,24H,10-11H2,(H,23,25)
InChIKeyWLEDGDFJYOCHMX-UHFFFAOYSA-N
XLogP4.10
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.79
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-carbobenzoxy-L-phenylalanilol
CID 853481
Benzyl hydrogen (1-hydroxy-3-phenylpropan-2-yl)carbonimidate
CID 736170
Carbamic acid, N-(1-benzyl-2-hydroxyethyl)-, benzyl ester
CID 52361
(S)-2-(((Benzyloxy)carbonyl)amino)-3-(4-chlorophenyl)propanoic acid
CID 3033106
benzyl (1R,2S)-1-(3,5-bis(trifluoromethyl)phenyl)-1-hydroxypropan-2-ylcarbamate
CID 11690314
benzyl N-[(1S,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]carbamate
CID 12166576
benzyl N-[(1R,2S)-1-(2,4-difluorophenyl)-1-hydroxypropan-2-yl]carbamate
CID 11709545
benzyl N-[(1S,2S)-1-(2,4-difluorophenyl)-1-hydroxypropan-2-yl]carbamate
CID 12166459
benzyl N-[2-(4-fluorophenyl)-2-hydroxyethyl]carbamate
CID 53419185
benzyl N-[(1S)-2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]carbamate
CID 135065647
benzyl N-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl}carbamate
CID 135066299
benzyl N-[(2R)-4,4,4-trifluoro-1-phenylbutan-2-yl]carbamate
CID 138979468

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(4-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-(4-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamate (CID 10110785) is benzyl N-[1-(4-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-(4-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-(4-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamate is O=C(NC(Cc1ccc(Cl)cc1)C(O)C(F)(F)F)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-(4-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamate?
The InChIKey is WLEDGDFJYOCHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3NO3/c19-14-8-6-12(7-9-14)10-15(16(24)18(20,21)22)23-17(25)26-11-13-4-2-1-3-5-13/h1-9,15-16,24H,10-11H2,(H,23,25).
What are the key properties of benzyl N-[1-(4-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamate?
benzyl N-[1-(4-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamate has a molecular weight of 387.79 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(4-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamate is sourced from PubChem (CID 10110785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).