[(1R)-1-[3-(1,1-difluoro-2-oxohexyl)-2-fluorophenyl]ethyl]carbamic acid

C15H18F3NO3 — CID 174191167

IUPAC[(1R)-1-[3-(1,1-difluoro-2-oxohexyl)-2-fluorophenyl]ethyl]carbamic acid
SMILESCCCCC(=O)C(F)(F)c1cccc([C@@H](C)NC(=O)O)c1F
InChIInChI=1S/C15H18F3NO3/c1-3-4-8-12(20)15(17,18)11-7-5-6-10(13(11)16)9(2)19-14(21)22/h5-7,9,19H,3-4,8H2,1-2H3,(H,21,22)/t9-/m1/s1
InChIKeyRENNMMQEQARWCA-SECBINFHSA-N
MW317.31 g/mol
LogP4.01
Rot. Bonds7

About [(1R)-1-[3-(1,1-difluoro-2-oxohexyl)-2-fluorophenyl]ethyl]carbamic acid

[(1R)-1-[3-(1,1-difluoro-2-oxohexyl)-2-fluorophenyl]ethyl]carbamic acid (PubChem CID 174191167) has the molecular formula C15H18F3NO3 and a molecular weight of 317.31 g/mol. Its IUPAC name is [(1R)-1-[3-(1,1-difluoro-2-oxohexyl)-2-fluorophenyl]ethyl]carbamic acid.

Molecular Properties

Compound Name[(1R)-1-[3-(1,1-difluoro-2-oxohexyl)-2-fluorophenyl]ethyl]carbamic acid
PubChem CID174191167
Molecular FormulaC15H18F3NO3
Molecular Weight317.31 g/mol
Exact Mass317.12
IUPAC Name[(1R)-1-[3-(1,1-difluoro-2-oxohexyl)-2-fluorophenyl]ethyl]carbamic acid
SMILESCCCCC(=O)C(F)(F)c1cccc([C@@H](C)NC(=O)O)c1F
InChIInChI=1S/C15H18F3NO3/c1-3-4-8-12(20)15(17,18)11-7-5-6-10(13(11)16)9(2)19-14(21)22/h5-7,9,19H,3-4,8H2,1-2H3,(H,21,22)/t9-/m1/s1
InChIKeyRENNMMQEQARWCA-SECBINFHSA-N
XLogP4.01
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(2,3-difluorophenyl)ethyl]pentanamide
CID 141128931
2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]acetic acid
CID 174191659
ethyl 2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]acetate
CID 166073220
(3S)-3-amino-3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoic acid
CID 93491216
N-[1-[2-(3-aminopentan-3-yl)phenyl]ethyl]octadecanamide
CID 139385059
N-[1-[3-(trifluoromethyl)phenyl]ethyl]pentanamide
CID 78778424
N-butan-2-yl-2-fluoro-3-(trifluoromethyl)benzamide
CID 79885795
1-butyl-3-[1-(2-fluorophenyl)ethyl]thiourea
CID 115570634
(1S)-2,2-difluoro-1-phenyl-1-[[(1R)-1-phenylethyl]amino]undecan-3-one
CID 11668493
[(1S,2R)-1-(3-fluoro-2-methylphenyl)-1-hydroxypentan-2-yl]carbamic acid
CID 166721573
ethyl (3S)-3-amino-2-fluoro-3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171249008
N-(1-naphthalen-1-ylethyl)tetradecanamide
CID 86181225

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[3-(1,1-difluoro-2-oxohexyl)-2-fluorophenyl]ethyl]carbamic acid?
The IUPAC name of [(1R)-1-[3-(1,1-difluoro-2-oxohexyl)-2-fluorophenyl]ethyl]carbamic acid (CID 174191167) is [(1R)-1-[3-(1,1-difluoro-2-oxohexyl)-2-fluorophenyl]ethyl]carbamic acid.
What is the SMILES notation for [(1R)-1-[3-(1,1-difluoro-2-oxohexyl)-2-fluorophenyl]ethyl]carbamic acid?
The canonical SMILES for [(1R)-1-[3-(1,1-difluoro-2-oxohexyl)-2-fluorophenyl]ethyl]carbamic acid is CCCCC(=O)C(F)(F)c1cccc([C@@H](C)NC(=O)O)c1F.
What is the InChIKey of [(1R)-1-[3-(1,1-difluoro-2-oxohexyl)-2-fluorophenyl]ethyl]carbamic acid?
The InChIKey is RENNMMQEQARWCA-SECBINFHSA-N. The full InChI is InChI=1S/C15H18F3NO3/c1-3-4-8-12(20)15(17,18)11-7-5-6-10(13(11)16)9(2)19-14(21)22/h5-7,9,19H,3-4,8H2,1-2H3,(H,21,22)/t9-/m1/s1.
What are the key properties of [(1R)-1-[3-(1,1-difluoro-2-oxohexyl)-2-fluorophenyl]ethyl]carbamic acid?
[(1R)-1-[3-(1,1-difluoro-2-oxohexyl)-2-fluorophenyl]ethyl]carbamic acid has a molecular weight of 317.31 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[3-(1,1-difluoro-2-oxohexyl)-2-fluorophenyl]ethyl]carbamic acid is sourced from PubChem (CID 174191167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).