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

C18H17ClF3NO3 — CID 10157062

IUPACbenzyl N-[1-(2-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamate
SMILESO=C(NC(Cc1ccccc1Cl)C(O)C(F)(F)F)OCc1ccccc1
InChIInChI=1S/C18H17ClF3NO3/c19-14-9-5-4-8-13(14)10-15(16(24)18(20,21)22)23-17(25)26-11-12-6-2-1-3-7-12/h1-9,15-16,24H,10-11H2,(H,23,25)
InChIKeyQMFXPHKFKDZDJX-UHFFFAOYSA-N
MW387.79 g/mol
LogP4.10
Rot. Bonds6

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

benzyl N-[1-(2-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamate (PubChem CID 10157062) has the molecular formula C18H17ClF3NO3 and a molecular weight of 387.79 g/mol. Its IUPAC name is benzyl N-[1-(2-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(2-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamate
PubChem CID10157062
Molecular FormulaC18H17ClF3NO3
Molecular Weight387.79 g/mol
Exact Mass387.08
IUPAC Namebenzyl N-[1-(2-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamate
SMILESO=C(NC(Cc1ccccc1Cl)C(O)C(F)(F)F)OCc1ccccc1
InChIInChI=1S/C18H17ClF3NO3/c19-14-9-5-4-8-13(14)10-15(16(24)18(20,21)22)23-17(25)26-11-12-6-2-1-3-7-12/h1-9,15-16,24H,10-11H2,(H,23,25)
InChIKeyQMFXPHKFKDZDJX-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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Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(2-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-(2-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamate (CID 10157062) is benzyl N-[1-(2-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-(2-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-(2-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamate is O=C(NC(Cc1ccccc1Cl)C(O)C(F)(F)F)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-(2-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamate?
The InChIKey is QMFXPHKFKDZDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3NO3/c19-14-9-5-4-8-13(14)10-15(16(24)18(20,21)22)23-17(25)26-11-12-6-2-1-3-7-12/h1-9,15-16,24H,10-11H2,(H,23,25).
What are the key properties of benzyl N-[1-(2-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamate?
benzyl N-[1-(2-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-(2-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamate is sourced from PubChem (CID 10157062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).