[(2S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-1-oxopropan-2-yl] carbamate

C11H9F4NO3 — CID 175153761

IUPAC[(2S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-1-oxopropan-2-yl] carbamate
SMILESC[C@H](OC(N)=O)C(=O)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C11H9F4NO3/c1-5(19-10(16)18)9(17)6-2-3-8(12)7(4-6)11(13,14)15/h2-5H,1H3,(H2,16,18)/t5-/m0/s1
InChIKeySUFOKSDFAQMANS-YFKPBYRVSA-N
MW279.19 g/mol
LogP2.51
Rot. Bonds3

About [(2S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-1-oxopropan-2-yl] carbamate

[(2S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-1-oxopropan-2-yl] carbamate (PubChem CID 175153761) has the molecular formula C11H9F4NO3 and a molecular weight of 279.19 g/mol. Its IUPAC name is [(2S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-1-oxopropan-2-yl] carbamate.

Molecular Properties

Compound Name[(2S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-1-oxopropan-2-yl] carbamate
PubChem CID175153761
Molecular FormulaC11H9F4NO3
Molecular Weight279.19 g/mol
Exact Mass279.05
IUPAC Name[(2S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-1-oxopropan-2-yl] carbamate
SMILESC[C@H](OC(N)=O)C(=O)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C11H9F4NO3/c1-5(19-10(16)18)9(17)6-2-3-8(12)7(4-6)11(13,14)15/h2-5H,1H3,(H2,16,18)/t5-/m0/s1
InChIKeySUFOKSDFAQMANS-YFKPBYRVSA-N
XLogP2.51
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.19
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methoxypropan-1-one
CID 107291086
4-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutan-1-one
CID 107291094
2-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methoxybutan-1-one
CID 107290956
3-methylbutyl 4-fluoro-3-(trifluoromethyl)benzoate
CID 63840621
4-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]pentan-1-one
CID 107290977
4-fluoro-3-(trifluoromethyl)benzenecarbothioamide
CID 82677739
4-fluoro-3-(trifluoromethyl)benzoate
CID 6921666
dimethyl 2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]propanedioate
CID 137473779
4-fluoro-N-(3-hydroxy-2-methylpropyl)-3-(trifluoromethyl)benzamide
CID 65037242
1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylprop-2-en-1-one
CID 115780906
2-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanone;hydrochloride
CID 66649987
[4-fluoro-3-(trifluoromethyl)phenyl]-(4-methylsulfanylphenyl)methanone
CID 107288415

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-1-oxopropan-2-yl] carbamate?
The IUPAC name of [(2S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-1-oxopropan-2-yl] carbamate (CID 175153761) is [(2S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-1-oxopropan-2-yl] carbamate.
What is the SMILES notation for [(2S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-1-oxopropan-2-yl] carbamate?
The canonical SMILES for [(2S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-1-oxopropan-2-yl] carbamate is C[C@H](OC(N)=O)C(=O)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of [(2S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-1-oxopropan-2-yl] carbamate?
The InChIKey is SUFOKSDFAQMANS-YFKPBYRVSA-N. The full InChI is InChI=1S/C11H9F4NO3/c1-5(19-10(16)18)9(17)6-2-3-8(12)7(4-6)11(13,14)15/h2-5H,1H3,(H2,16,18)/t5-/m0/s1.
What are the key properties of [(2S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-1-oxopropan-2-yl] carbamate?
[(2S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-1-oxopropan-2-yl] carbamate has a molecular weight of 279.19 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-1-oxopropan-2-yl] carbamate is sourced from PubChem (CID 175153761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).