(2S)-2-amino-N-[(4-chloro-2-fluorophenyl)methyl]-4-methylpentanamide

C13H18ClFN2O — CID 110482526

IUPAC(2S)-2-amino-N-[(4-chloro-2-fluorophenyl)methyl]-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)NCc1ccc(Cl)cc1F
InChIInChI=1S/C13H18ClFN2O/c1-8(2)5-12(16)13(18)17-7-9-3-4-10(14)6-11(9)15/h3-4,6,8,12H,5,7,16H2,1-2H3,(H,17,18)/t12-/m0/s1
InChIKeyFBIRRUQKABFUQM-LBPRGKRZSA-N
MW272.75 g/mol
LogP2.47
Rot. Bonds5

About (2S)-2-amino-N-[(4-chloro-2-fluorophenyl)methyl]-4-methylpentanamide

(2S)-2-amino-N-[(4-chloro-2-fluorophenyl)methyl]-4-methylpentanamide (PubChem CID 110482526) has the molecular formula C13H18ClFN2O and a molecular weight of 272.75 g/mol. Its IUPAC name is (2S)-2-amino-N-[(4-chloro-2-fluorophenyl)methyl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(4-chloro-2-fluorophenyl)methyl]-4-methylpentanamide
PubChem CID110482526
Molecular FormulaC13H18ClFN2O
Molecular Weight272.75 g/mol
Exact Mass272.11
IUPAC Name(2S)-2-amino-N-[(4-chloro-2-fluorophenyl)methyl]-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)NCc1ccc(Cl)cc1F
InChIInChI=1S/C13H18ClFN2O/c1-8(2)5-12(16)13(18)17-7-9-3-4-10(14)6-11(9)15/h3-4,6,8,12H,5,7,16H2,1-2H3,(H,17,18)/t12-/m0/s1
InChIKeyFBIRRUQKABFUQM-LBPRGKRZSA-N
XLogP2.47
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.75
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpentanamide
CID 130299690
(2S)-2-amino-4-methyl-N-[(4-methyl-2-methylsulfanylphenyl)methyl]pentanamide
CID 119811710
(2S)-2-[(4-chloro-2-fluorophenyl)methylamino]-4-methylpentanoic acid
CID 120510824
(2S)-2-amino-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-4-methylpentanamide
CID 119777546
(2S)-2-amino-N-[(4-bromo-2-methylphenyl)methyl]-4-methylpentanamide
CID 119781006
(2S)-2-amino-4-methyl-N-[(2-methylphenyl)methyl]pentanamide
CID 22691003
(2S)-2-amino-N-[(4-bromo-2-methylphenyl)methyl]-4-methylpentanamide;hydrochloride
CID 119781005
2-amino-N-[[4-(4-chlorophenyl)-2-fluorophenyl]methyl]-4-methylsulfanylbutanamide
CID 119340498
(2R)-2-amino-N-[(2,4-difluorophenyl)methyl]propanamide;hydrochloride
CID 119280925
2-amino-4-methyl-N-(naphthalen-1-ylmethyl)pentanamide
CID 62368287
methyl (2S)-2-[(4-chloro-2-fluorophenyl)methylamino]propanoate
CID 104979957
3-amino-1-(2,4-dichlorophenyl)-5-methylhexan-2-one
CID 116553435

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(4-chloro-2-fluorophenyl)methyl]-4-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-[(4-chloro-2-fluorophenyl)methyl]-4-methylpentanamide (CID 110482526) is (2S)-2-amino-N-[(4-chloro-2-fluorophenyl)methyl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-[(4-chloro-2-fluorophenyl)methyl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-[(4-chloro-2-fluorophenyl)methyl]-4-methylpentanamide is CC(C)C[C@H](N)C(=O)NCc1ccc(Cl)cc1F.
What is the InChIKey of (2S)-2-amino-N-[(4-chloro-2-fluorophenyl)methyl]-4-methylpentanamide?
The InChIKey is FBIRRUQKABFUQM-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18ClFN2O/c1-8(2)5-12(16)13(18)17-7-9-3-4-10(14)6-11(9)15/h3-4,6,8,12H,5,7,16H2,1-2H3,(H,17,18)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(4-chloro-2-fluorophenyl)methyl]-4-methylpentanamide?
(2S)-2-amino-N-[(4-chloro-2-fluorophenyl)methyl]-4-methylpentanamide has a molecular weight of 272.75 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(4-chloro-2-fluorophenyl)methyl]-4-methylpentanamide is sourced from PubChem (CID 110482526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).