benzyl N-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]carbamate

C10H10F3NO3 — CID 825900

IUPACbenzyl N-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]carbamate
SMILESO=C(N[C@@H](O)C(F)(F)F)OCc1ccccc1
InChIInChI=1S/C10H10F3NO3/c11-10(12,13)8(15)14-9(16)17-6-7-4-2-1-3-5-7/h1-5,8,15H,6H2,(H,14,16)/t8-/m0/s1
InChIKeyHXWXCYLZKBKLEX-QMMMGPOBSA-N
MW249.19 g/mol
LogP1.79
Rot. Bonds3

About benzyl N-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]carbamate

benzyl N-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]carbamate (PubChem CID 825900) has the molecular formula C10H10F3NO3 and a molecular weight of 249.19 g/mol. Its IUPAC name is benzyl N-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]carbamate
PubChem CID825900
Molecular FormulaC10H10F3NO3
Molecular Weight249.19 g/mol
Exact Mass249.06
IUPAC Namebenzyl N-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]carbamate
SMILESO=C(N[C@@H](O)C(F)(F)F)OCc1ccccc1
InChIInChI=1S/C10H10F3NO3/c11-10(12,13)8(15)14-9(16)17-6-7-4-2-1-3-5-7/h1-5,8,15H,6H2,(H,14,16)/t8-/m0/s1
InChIKeyHXWXCYLZKBKLEX-QMMMGPOBSA-N
XLogP1.79
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-(1-amino-2,2,2-trifluoroethyl)carbamate
CID 45036579
benzyl N-[(2S,3S)-1,1,1-trifluoro-3-hydroxy-3-phenylpropan-2-yl]carbamate
CID 11782745
methyl 3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate
CID 11077150
benzyl N-[(2S,3R)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]carbamate
CID 98010092
(2S,3R)-2-(phenylmethoxycarbonylamino)-3-(trifluoromethyl)pentanoic acid
CID 11716716
(2S)-4,4-difluoro-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 66661204
dibenzyl 2-(phenylmethoxycarbonylamino)propanedioate
CID 10873729
ethyl 4,4,4-trifluoro-3-(phenylmethoxycarbonylamino)butanoate
CID 162782346
methoxy-[2,2,2-trifluoro-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
CID 11824259
benzyl N-[(1R)-1-fluoro-2-phenylethyl]carbamate
CID 11346335
benzyl N-[(1R)-1-hydroxy-2-oxo-2-phenylethyl]carbamate
CID 27308455
(2,2,2-trifluoroacetyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 174584245

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]carbamate?
The IUPAC name of benzyl N-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]carbamate (CID 825900) is benzyl N-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]carbamate is O=C(N[C@@H](O)C(F)(F)F)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]carbamate?
The InChIKey is HXWXCYLZKBKLEX-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H10F3NO3/c11-10(12,13)8(15)14-9(16)17-6-7-4-2-1-3-5-7/h1-5,8,15H,6H2,(H,14,16)/t8-/m0/s1.
What are the key properties of benzyl N-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]carbamate?
benzyl N-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]carbamate has a molecular weight of 249.19 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]carbamate is sourced from PubChem (CID 825900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).