(2S)-2-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3,3-dimethylbutanamide;hydrochloride

C13H19Cl2FN2O — CID 119707921

IUPAC(2S)-2-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3,3-dimethylbutanamide;hydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)NCc1ccc(F)c(Cl)c1.Cl
InChIInChI=1S/C13H18ClFN2O.ClH/c1-13(2,3)11(16)12(18)17-7-8-4-5-10(15)9(14)6-8;/h4-6,11H,7,16H2,1-3H3,(H,17,18);1H/t11-;/m1./s1
InChIKeyYBJNDFRDXRRCHZ-RFVHGSKJSA-N
MW309.21 g/mol
LogP2.89
Rot. Bonds3

About (2S)-2-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3,3-dimethylbutanamide;hydrochloride

(2S)-2-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3,3-dimethylbutanamide;hydrochloride (PubChem CID 119707921) has the molecular formula C13H19Cl2FN2O and a molecular weight of 309.21 g/mol. Its IUPAC name is (2S)-2-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3,3-dimethylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3,3-dimethylbutanamide;hydrochloride
PubChem CID119707921
Molecular FormulaC13H19Cl2FN2O
Molecular Weight309.21 g/mol
Exact Mass308.09
IUPAC Name(2S)-2-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3,3-dimethylbutanamide;hydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)NCc1ccc(F)c(Cl)c1.Cl
InChIInChI=1S/C13H18ClFN2O.ClH/c1-13(2,3)11(16)12(18)17-7-8-4-5-10(15)9(14)6-8;/h4-6,11H,7,16H2,1-3H3,(H,17,18);1H/t11-;/m1./s1
InChIKeyYBJNDFRDXRRCHZ-RFVHGSKJSA-N
XLogP2.89
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-N-[(3-chloro-4-fluorophenyl)methyl]propanamide;hydrochloride
CID 119280875
2-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3-methylbutanamide
CID 62538439
(2S)-2-amino-N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119744889
2-amino-N-[(3-fluoro-4-methylphenyl)methyl]-3,3-dimethylbutanamide
CID 76893522
3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2,3-trimethylbutanamide
CID 65266643
1-[(3-chloro-4-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea
CID 111338386
4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutanamide
CID 80545171
3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethylpropanamide
CID 81489065
3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide
CID 62539285
(2S)-2-amino-3,3-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide;hydrochloride
CID 119679736
4-[(3-chloro-4-fluorophenyl)methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 62537418
(2S)-2-amino-N-[(2,4-difluorophenyl)methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119708034

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3,3-dimethylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3,3-dimethylbutanamide;hydrochloride (CID 119707921) is (2S)-2-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3,3-dimethylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3,3-dimethylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3,3-dimethylbutanamide;hydrochloride is CC(C)(C)[C@H](N)C(=O)NCc1ccc(F)c(Cl)c1.Cl.
What is the InChIKey of (2S)-2-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3,3-dimethylbutanamide;hydrochloride?
The InChIKey is YBJNDFRDXRRCHZ-RFVHGSKJSA-N. The full InChI is InChI=1S/C13H18ClFN2O.ClH/c1-13(2,3)11(16)12(18)17-7-8-4-5-10(15)9(14)6-8;/h4-6,11H,7,16H2,1-3H3,(H,17,18);1H/t11-;/m1./s1.
What are the key properties of (2S)-2-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3,3-dimethylbutanamide;hydrochloride?
(2S)-2-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3,3-dimethylbutanamide;hydrochloride has a molecular weight of 309.21 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3,3-dimethylbutanamide;hydrochloride is sourced from PubChem (CID 119707921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).