[(1S)-2,2-difluorocyclohexyl] 2-(benzhydrylamino)acetate

C21H23F2NO2 — CID 175462804

IUPAC[(1S)-2,2-difluorocyclohexyl] 2-(benzhydrylamino)acetate
SMILESO=C(CNC(c1ccccc1)c1ccccc1)O[C@H]1CCCCC1(F)F
InChIInChI=1S/C21H23F2NO2/c22-21(23)14-8-7-13-18(21)26-19(25)15-24-20(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-6,9-12,18,20,24H,7-8,13-15H2/t18-/m0/s1
InChIKeyCEDXXTJCSMRYFC-SFHVURJKSA-N
MW359.42 g/mol
LogP4.49
Rot. Bonds6

About [(1S)-2,2-difluorocyclohexyl] 2-(benzhydrylamino)acetate

[(1S)-2,2-difluorocyclohexyl] 2-(benzhydrylamino)acetate (PubChem CID 175462804) has the molecular formula C21H23F2NO2 and a molecular weight of 359.42 g/mol. Its IUPAC name is [(1S)-2,2-difluorocyclohexyl] 2-(benzhydrylamino)acetate.

Molecular Properties

Compound Name[(1S)-2,2-difluorocyclohexyl] 2-(benzhydrylamino)acetate
PubChem CID175462804
Molecular FormulaC21H23F2NO2
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Name[(1S)-2,2-difluorocyclohexyl] 2-(benzhydrylamino)acetate
SMILESO=C(CNC(c1ccccc1)c1ccccc1)O[C@H]1CCCCC1(F)F
InChIInChI=1S/C21H23F2NO2/c22-21(23)14-8-7-13-18(21)26-19(25)15-24-20(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-6,9-12,18,20,24H,7-8,13-15H2/t18-/m0/s1
InChIKeyCEDXXTJCSMRYFC-SFHVURJKSA-N
XLogP4.49
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-Tritylglycine ethyl ester
CID 262774
(S)-2-(2-Fluoro-benzylamino)-3-phenyl-propionic acid tert-butyl ester
CID 44284064
(S)-2-(4-Fluoro-benzylamino)-3-phenyl-propionic acid tert-butyl ester
CID 44284066
(S)-2-(3-Fluoro-benzylamino)-3-phenyl-propionic acid tert-butyl ester
CID 44284375
[(2R)-2-(tritylamino)butyl] acetate
CID 57328128
Methyl 2-(tritylamino)acetate
CID 637611
Propanoic acid, 3-[(diphenylmethyl)amino]-2,2-difluoro-, ethyl ester
CID 11220884
Methyl 2-[[(4-fluorophenyl)-phenylmethyl]amino]acetate
CID 43190784
dimethyl-[2-[(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl]oxy-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium bromide
CID 134884277
methyl (2R)-2-(benzylamino)-2-[4-(trifluoromethyl)phenyl]acetate
CID 134918546
[(2S,3S)-2-phenyl-1-prop-2-enylpiperidin-3-yl] 2,2,2-trifluoroacetate
CID 134942194
ethyl (3S)-3-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-2,2-difluoro-5-phenylpentanoate
CID 134945266

Frequently Asked Questions

What is the IUPAC name of [(1S)-2,2-difluorocyclohexyl] 2-(benzhydrylamino)acetate?
The IUPAC name of [(1S)-2,2-difluorocyclohexyl] 2-(benzhydrylamino)acetate (CID 175462804) is [(1S)-2,2-difluorocyclohexyl] 2-(benzhydrylamino)acetate.
What is the SMILES notation for [(1S)-2,2-difluorocyclohexyl] 2-(benzhydrylamino)acetate?
The canonical SMILES for [(1S)-2,2-difluorocyclohexyl] 2-(benzhydrylamino)acetate is O=C(CNC(c1ccccc1)c1ccccc1)O[C@H]1CCCCC1(F)F.
What is the InChIKey of [(1S)-2,2-difluorocyclohexyl] 2-(benzhydrylamino)acetate?
The InChIKey is CEDXXTJCSMRYFC-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23F2NO2/c22-21(23)14-8-7-13-18(21)26-19(25)15-24-20(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-6,9-12,18,20,24H,7-8,13-15H2/t18-/m0/s1.
What are the key properties of [(1S)-2,2-difluorocyclohexyl] 2-(benzhydrylamino)acetate?
[(1S)-2,2-difluorocyclohexyl] 2-(benzhydrylamino)acetate has a molecular weight of 359.42 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2,2-difluorocyclohexyl] 2-(benzhydrylamino)acetate is sourced from PubChem (CID 175462804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).