(1S)-2,2-difluoro-1-phenyl-1-[[(1R)-1-phenylethyl]amino]undecan-3-one

C25H33F2NO — CID 11668493

IUPAC(1S)-2,2-difluoro-1-phenyl-1-[[(1R)-1-phenylethyl]amino]undecan-3-one
SMILESCCCCCCCCC(=O)C(F)(F)[C@@H](N[C@H](C)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H33F2NO/c1-3-4-5-6-7-14-19-23(29)25(26,27)24(22-17-12-9-13-18-22)28-20(2)21-15-10-8-11-16-21/h8-13,15-18,20,24,28H,3-7,14,19H2,1-2H3/t20-,24+/m1/s1
InChIKeyFLEICBFYMXRPDS-YKSBVNFPSA-N
MW401.54 g/mol
LogP7.03
Rot. Bonds13

About (1S)-2,2-difluoro-1-phenyl-1-[[(1R)-1-phenylethyl]amino]undecan-3-one

(1S)-2,2-difluoro-1-phenyl-1-[[(1R)-1-phenylethyl]amino]undecan-3-one (PubChem CID 11668493) has the molecular formula C25H33F2NO and a molecular weight of 401.54 g/mol. Its IUPAC name is (1S)-2,2-difluoro-1-phenyl-1-[[(1R)-1-phenylethyl]amino]undecan-3-one.

Molecular Properties

Compound Name(1S)-2,2-difluoro-1-phenyl-1-[[(1R)-1-phenylethyl]amino]undecan-3-one
PubChem CID11668493
Molecular FormulaC25H33F2NO
Molecular Weight401.54 g/mol
Exact Mass401.25
IUPAC Name(1S)-2,2-difluoro-1-phenyl-1-[[(1R)-1-phenylethyl]amino]undecan-3-one
SMILESCCCCCCCCC(=O)C(F)(F)[C@@H](N[C@H](C)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H33F2NO/c1-3-4-5-6-7-14-19-23(29)25(26,27)24(22-17-12-9-13-18-22)28-20(2)21-15-10-8-11-16-21/h8-13,15-18,20,24,28H,3-7,14,19H2,1-2H3/t20-,24+/m1/s1
InChIKeyFLEICBFYMXRPDS-YKSBVNFPSA-N
XLogP7.03
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.54
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 98131360
cumene;octanoic acid
CID 174815768
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CID 4027314
N-(1-phenylethyl)-3-(tetradecanoylamino)benzamide
CID 54791898
(9Z,12E)-N-[(1R)-1-phenylethyl]octadeca-9,12-dienamide
CID 71588891
4-(benzenesulfonyl)-5,5-difluoroundecan-6-one
CID 10807548
N,N'-bis[(1S)-1-phenylethyl]pentadecanediamide
CID 102132499
(2-amino-2-oxo-1-phenylethyl)-dimethyl-[2-(methylamino)-3-oxotetradecan-2-yl]azanium
CID 87814145
2,2,2-trifluoro-N-[(1R)-1-(4-methylphenyl)ethyl]-1-phenylethanamine
CID 81348788
(2S)-4-fluoro-4-methyl-2-[[(1S)-1-phenylethyl]amino]pentanoic acid
CID 163478461
(1S,2S)-1-hydroxy-2-methyl-1-phenylnonan-3-one
CID 102384202
2-(hexanoylamino)-N-[(1S)-1-phenylethyl]benzamide
CID 9240215

Frequently Asked Questions

What is the IUPAC name of (1S)-2,2-difluoro-1-phenyl-1-[[(1R)-1-phenylethyl]amino]undecan-3-one?
The IUPAC name of (1S)-2,2-difluoro-1-phenyl-1-[[(1R)-1-phenylethyl]amino]undecan-3-one (CID 11668493) is (1S)-2,2-difluoro-1-phenyl-1-[[(1R)-1-phenylethyl]amino]undecan-3-one.
What is the SMILES notation for (1S)-2,2-difluoro-1-phenyl-1-[[(1R)-1-phenylethyl]amino]undecan-3-one?
The canonical SMILES for (1S)-2,2-difluoro-1-phenyl-1-[[(1R)-1-phenylethyl]amino]undecan-3-one is CCCCCCCCC(=O)C(F)(F)[C@@H](N[C@H](C)c1ccccc1)c1ccccc1.
What is the InChIKey of (1S)-2,2-difluoro-1-phenyl-1-[[(1R)-1-phenylethyl]amino]undecan-3-one?
The InChIKey is FLEICBFYMXRPDS-YKSBVNFPSA-N. The full InChI is InChI=1S/C25H33F2NO/c1-3-4-5-6-7-14-19-23(29)25(26,27)24(22-17-12-9-13-18-22)28-20(2)21-15-10-8-11-16-21/h8-13,15-18,20,24,28H,3-7,14,19H2,1-2H3/t20-,24+/m1/s1.
What are the key properties of (1S)-2,2-difluoro-1-phenyl-1-[[(1R)-1-phenylethyl]amino]undecan-3-one?
(1S)-2,2-difluoro-1-phenyl-1-[[(1R)-1-phenylethyl]amino]undecan-3-one has a molecular weight of 401.54 g/mol, XLogP of 7.03, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2-difluoro-1-phenyl-1-[[(1R)-1-phenylethyl]amino]undecan-3-one is sourced from PubChem (CID 11668493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).