benzyl N-(1-amino-2,2,2-trifluoroethyl)carbamate

C10H11F3N2O2 — CID 45036579

IUPACbenzyl N-(1-amino-2,2,2-trifluoroethyl)carbamate
SMILESNC(NC(=O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C10H11F3N2O2/c11-10(12,13)8(14)15-9(16)17-6-7-4-2-1-3-5-7/h1-5,8H,6,14H2,(H,15,16)
InChIKeyXIDXXBFXCAPSFH-UHFFFAOYSA-N
MW248.20 g/mol
LogP1.76
Rot. Bonds3

About benzyl N-(1-amino-2,2,2-trifluoroethyl)carbamate

benzyl N-(1-amino-2,2,2-trifluoroethyl)carbamate (PubChem CID 45036579) has the molecular formula C10H11F3N2O2 and a molecular weight of 248.20 g/mol. Its IUPAC name is benzyl N-(1-amino-2,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(1-amino-2,2,2-trifluoroethyl)carbamate
PubChem CID45036579
Molecular FormulaC10H11F3N2O2
Molecular Weight248.20 g/mol
Exact Mass248.08
IUPAC Namebenzyl N-(1-amino-2,2,2-trifluoroethyl)carbamate
SMILESNC(NC(=O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C10H11F3N2O2/c11-10(12,13)8(14)15-9(16)17-6-7-4-2-1-3-5-7/h1-5,8H,6,14H2,(H,15,16)
InChIKeyXIDXXBFXCAPSFH-UHFFFAOYSA-N
XLogP1.76
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 51.76
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-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]carbamate
CID 825900
methyl 3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate
CID 11077150
dibenzyl 2-(phenylmethoxycarbonylamino)propanedioate
CID 10873729
benzyl N-[(2S,3S)-1,1,1-trifluoro-3-hydroxy-3-phenylpropan-2-yl]carbamate
CID 11782745
(2S,3R)-2-(phenylmethoxycarbonylamino)-3-(trifluoromethyl)pentanoic acid
CID 11716716
benzyl N-[(2S,3R)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]carbamate
CID 98010092
methoxy-[2,2,2-trifluoro-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
CID 11824259
ethyl 4,4,4-trifluoro-3-(phenylmethoxycarbonylamino)butanoate
CID 162782346
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
benzyl N-[(1R)-1-fluoro-2-phenylethyl]carbamate
CID 11346335
(2,2,2-trifluoroacetyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 174584245
3-(phenylmethoxycarbonylamino)-3-(2,2,2-trifluoroethoxy)propanoic acid
CID 175256770

Frequently Asked Questions

What is the IUPAC name of benzyl N-(1-amino-2,2,2-trifluoroethyl)carbamate?
The IUPAC name of benzyl N-(1-amino-2,2,2-trifluoroethyl)carbamate (CID 45036579) is benzyl N-(1-amino-2,2,2-trifluoroethyl)carbamate.
What is the SMILES notation for benzyl N-(1-amino-2,2,2-trifluoroethyl)carbamate?
The canonical SMILES for benzyl N-(1-amino-2,2,2-trifluoroethyl)carbamate is NC(NC(=O)OCc1ccccc1)C(F)(F)F.
What is the InChIKey of benzyl N-(1-amino-2,2,2-trifluoroethyl)carbamate?
The InChIKey is XIDXXBFXCAPSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O2/c11-10(12,13)8(14)15-9(16)17-6-7-4-2-1-3-5-7/h1-5,8H,6,14H2,(H,15,16).
What are the key properties of benzyl N-(1-amino-2,2,2-trifluoroethyl)carbamate?
benzyl N-(1-amino-2,2,2-trifluoroethyl)carbamate has a molecular weight of 248.20 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(1-amino-2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 45036579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).