(2S)-2-amino-N-[1-(3,4-difluorophenyl)ethyl]-3,3-dimethylbutanamide;hydrochloride

C14H21ClF2N2O — CID 119686370

IUPAC(2S)-2-amino-N-[1-(3,4-difluorophenyl)ethyl]-3,3-dimethylbutanamide;hydrochloride
SMILESCC(NC(=O)[C@@H](N)C(C)(C)C)c1ccc(F)c(F)c1.Cl
InChIInChI=1S/C14H20F2N2O.ClH/c1-8(9-5-6-10(15)11(16)7-9)18-13(19)12(17)14(2,3)4;/h5-8,12H,17H2,1-4H3,(H,18,19);1H/t8?,12-;/m1./s1
InChIKeyVLHLBUJVGYMDPG-QFBOXNNLSA-N
MW306.78 g/mol
LogP2.94
Rot. Bonds3

About (2S)-2-amino-N-[1-(3,4-difluorophenyl)ethyl]-3,3-dimethylbutanamide;hydrochloride

(2S)-2-amino-N-[1-(3,4-difluorophenyl)ethyl]-3,3-dimethylbutanamide;hydrochloride (PubChem CID 119686370) has the molecular formula C14H21ClF2N2O and a molecular weight of 306.78 g/mol. Its IUPAC name is (2S)-2-amino-N-[1-(3,4-difluorophenyl)ethyl]-3,3-dimethylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[1-(3,4-difluorophenyl)ethyl]-3,3-dimethylbutanamide;hydrochloride
PubChem CID119686370
Molecular FormulaC14H21ClF2N2O
Molecular Weight306.78 g/mol
Exact Mass306.13
IUPAC Name(2S)-2-amino-N-[1-(3,4-difluorophenyl)ethyl]-3,3-dimethylbutanamide;hydrochloride
SMILESCC(NC(=O)[C@@H](N)C(C)(C)C)c1ccc(F)c(F)c1.Cl
InChIInChI=1S/C14H20F2N2O.ClH/c1-8(9-5-6-10(15)11(16)7-9)18-13(19)12(17)14(2,3)4;/h5-8,12H,17H2,1-4H3,(H,18,19);1H/t8?,12-;/m1./s1
InChIKeyVLHLBUJVGYMDPG-QFBOXNNLSA-N
XLogP2.94
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.78
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3,3-dimethylbutanamide
CID 119801231
2-amino-N-[1-(4-chlorophenyl)ethyl]-3,3-dimethylbutanamide
CID 76896717
(2R)-2-amino-N-[1-(4-tert-butylphenyl)ethyl]-3,3-dimethylbutanamide
CID 103928603
2-amino-N-[1-(3-fluorophenyl)ethyl]-3,3-dimethylbutanamide
CID 76897375
(2S)-2-amino-3,3-dimethyl-N-[1-(4-propan-2-ylphenyl)ethyl]butanamide
CID 61178572
(2S)-2-amino-3,3-dimethyl-N-[(1S)-1-(4-methylphenyl)ethyl]butanamide
CID 81356570
2-chloro-N-[1-(3,4-difluorophenyl)ethyl]propanamide
CID 43697344
2-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]-3,3-dimethylbutanamide
CID 113353557
(2S)-2-amino-N-[1-(2,6-difluorophenyl)ethyl]-3,3-dimethylbutanamide;hydrochloride
CID 119716488
(2R)-2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-3,3-dimethylbutanamide
CID 103930283
(2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,3-dimethylbutanamide;hydrochloride
CID 119699866
(2R)-2-amino-N-[1-(3-hydroxyphenyl)ethyl]-3,3-dimethylbutanamide
CID 113353325

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[1-(3,4-difluorophenyl)ethyl]-3,3-dimethylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[1-(3,4-difluorophenyl)ethyl]-3,3-dimethylbutanamide;hydrochloride (CID 119686370) is (2S)-2-amino-N-[1-(3,4-difluorophenyl)ethyl]-3,3-dimethylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[1-(3,4-difluorophenyl)ethyl]-3,3-dimethylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[1-(3,4-difluorophenyl)ethyl]-3,3-dimethylbutanamide;hydrochloride is CC(NC(=O)[C@@H](N)C(C)(C)C)c1ccc(F)c(F)c1.Cl.
What is the InChIKey of (2S)-2-amino-N-[1-(3,4-difluorophenyl)ethyl]-3,3-dimethylbutanamide;hydrochloride?
The InChIKey is VLHLBUJVGYMDPG-QFBOXNNLSA-N. The full InChI is InChI=1S/C14H20F2N2O.ClH/c1-8(9-5-6-10(15)11(16)7-9)18-13(19)12(17)14(2,3)4;/h5-8,12H,17H2,1-4H3,(H,18,19);1H/t8?,12-;/m1./s1.
What are the key properties of (2S)-2-amino-N-[1-(3,4-difluorophenyl)ethyl]-3,3-dimethylbutanamide;hydrochloride?
(2S)-2-amino-N-[1-(3,4-difluorophenyl)ethyl]-3,3-dimethylbutanamide;hydrochloride has a molecular weight of 306.78 g/mol, XLogP of 2.94, 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-[1-(3,4-difluorophenyl)ethyl]-3,3-dimethylbutanamide;hydrochloride is sourced from PubChem (CID 119686370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).