(3S)-3-amino-4-[4-(1,1-difluoroethyl)phenyl]butan-2-one

C12H15F2NO — CID 163727286

IUPAC(3S)-3-amino-4-[4-(1,1-difluoroethyl)phenyl]butan-2-one
SMILESCC(=O)[C@@H](N)Cc1ccc(C(C)(F)F)cc1
InChIInChI=1S/C12H15F2NO/c1-8(16)11(15)7-9-3-5-10(6-4-9)12(2,13)14/h3-6,11H,7,15H2,1-2H3/t11-/m0/s1
InChIKeyKWRFTGPSOAUHFA-NSHDSACASA-N
MW227.25 g/mol
LogP2.26
Rot. Bonds4

About (3S)-3-amino-4-[4-(1,1-difluoroethyl)phenyl]butan-2-one

(3S)-3-amino-4-[4-(1,1-difluoroethyl)phenyl]butan-2-one (PubChem CID 163727286) has the molecular formula C12H15F2NO and a molecular weight of 227.25 g/mol. Its IUPAC name is (3S)-3-amino-4-[4-(1,1-difluoroethyl)phenyl]butan-2-one.

Molecular Properties

Compound Name(3S)-3-amino-4-[4-(1,1-difluoroethyl)phenyl]butan-2-one
PubChem CID163727286
Molecular FormulaC12H15F2NO
Molecular Weight227.25 g/mol
Exact Mass227.11
IUPAC Name(3S)-3-amino-4-[4-(1,1-difluoroethyl)phenyl]butan-2-one
SMILESCC(=O)[C@@H](N)Cc1ccc(C(C)(F)F)cc1
InChIInChI=1S/C12H15F2NO/c1-8(16)11(15)7-9-3-5-10(6-4-9)12(2,13)14/h3-6,11H,7,15H2,1-2H3/t11-/m0/s1
InChIKeyKWRFTGPSOAUHFA-NSHDSACASA-N
XLogP2.26
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.25
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-amino-4-(4-tert-butylphenyl)butan-2-one;ethane
CID 143606958
2-amino-3-(4-tert-butylphenyl)-N-methylpropanamide
CID 116850478
ethyl 2-amino-3-(4-tert-butylphenyl)propanoate
CID 3527165
ethyl 2-amino-3-[4-(trifluoromethyl)phenyl]propanoate
CID 3372676
3-amino-4-(4-hydroxysulfanylphenyl)butan-2-one
CID 177242205
(3R)-3-amino-4-(4-phenylphenyl)butan-2-one
CID 159098025
(3R)-3-amino-4-(4-isocyanophenyl)butan-2-one
CID 59654119
(3R)-3-amino-4-(4-methoxyphenyl)butan-2-one;ethane
CID 143607280
3-amino-4-(4-phenylphenyl)butan-2-one;ethane
CID 176709550
2-amino-3-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]propanoic acid
CID 117115182
2-amino-3-(4-tert-butylphenyl)propan-1-ol;carbamic acid
CID 174822105
(2S)-2-amino-3-phenyl-N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]propanamide
CID 119294899

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[4-(1,1-difluoroethyl)phenyl]butan-2-one?
The IUPAC name of (3S)-3-amino-4-[4-(1,1-difluoroethyl)phenyl]butan-2-one (CID 163727286) is (3S)-3-amino-4-[4-(1,1-difluoroethyl)phenyl]butan-2-one.
What is the SMILES notation for (3S)-3-amino-4-[4-(1,1-difluoroethyl)phenyl]butan-2-one?
The canonical SMILES for (3S)-3-amino-4-[4-(1,1-difluoroethyl)phenyl]butan-2-one is CC(=O)[C@@H](N)Cc1ccc(C(C)(F)F)cc1.
What is the InChIKey of (3S)-3-amino-4-[4-(1,1-difluoroethyl)phenyl]butan-2-one?
The InChIKey is KWRFTGPSOAUHFA-NSHDSACASA-N. The full InChI is InChI=1S/C12H15F2NO/c1-8(16)11(15)7-9-3-5-10(6-4-9)12(2,13)14/h3-6,11H,7,15H2,1-2H3/t11-/m0/s1.
What are the key properties of (3S)-3-amino-4-[4-(1,1-difluoroethyl)phenyl]butan-2-one?
(3S)-3-amino-4-[4-(1,1-difluoroethyl)phenyl]butan-2-one has a molecular weight of 227.25 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[4-(1,1-difluoroethyl)phenyl]butan-2-one is sourced from PubChem (CID 163727286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).