benzyl N-[(1S)-2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]carbamate

C17H16F3NO3 — CID 135065647

IUPACbenzyl N-[(1S)-2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]carbamate
SMILESO=C(N[C@H](CO)c1ccc(C(F)(F)F)cc1)OCc1ccccc1
InChIInChI=1S/C17H16F3NO3/c18-17(19,20)14-8-6-13(7-9-14)15(10-22)21-16(23)24-11-12-4-2-1-3-5-12/h1-9,15,22H,10-11H2,(H,21,23)/t15-/m1/s1
InChIKeyFERYRGRZBBQQLW-OAHLLOKOSA-N
MW339.31 g/mol
LogP3.67
Rot. Bonds5

About benzyl N-[(1S)-2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]carbamate

benzyl N-[(1S)-2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]carbamate (PubChem CID 135065647) has the molecular formula C17H16F3NO3 and a molecular weight of 339.31 g/mol. Its IUPAC name is benzyl N-[(1S)-2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]carbamate
PubChem CID135065647
Molecular FormulaC17H16F3NO3
Molecular Weight339.31 g/mol
Exact Mass339.11
IUPAC Namebenzyl N-[(1S)-2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]carbamate
SMILESO=C(N[C@H](CO)c1ccc(C(F)(F)F)cc1)OCc1ccccc1
InChIInChI=1S/C17H16F3NO3/c18-17(19,20)14-8-6-13(7-9-14)15(10-22)21-16(23)24-11-12-4-2-1-3-5-12/h1-9,15,22H,10-11H2,(H,21,23)/t15-/m1/s1
InChIKeyFERYRGRZBBQQLW-OAHLLOKOSA-N
XLogP3.67
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]carbamate?
The IUPAC name of benzyl N-[(1S)-2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]carbamate (CID 135065647) is benzyl N-[(1S)-2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]carbamate is O=C(N[C@H](CO)c1ccc(C(F)(F)F)cc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1S)-2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]carbamate?
The InChIKey is FERYRGRZBBQQLW-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H16F3NO3/c18-17(19,20)14-8-6-13(7-9-14)15(10-22)21-16(23)24-11-12-4-2-1-3-5-12/h1-9,15,22H,10-11H2,(H,21,23)/t15-/m1/s1.
What are the key properties of benzyl N-[(1S)-2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]carbamate?
benzyl N-[(1S)-2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]carbamate has a molecular weight of 339.31 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]carbamate is sourced from PubChem (CID 135065647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).