(2S)-2-amino-3,3-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide;hydrochloride

C14H20ClF3N2O — CID 119679736

IUPAC(2S)-2-amino-3,3-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide;hydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)NCc1cccc(C(F)(F)F)c1.Cl
InChIInChI=1S/C14H19F3N2O.ClH/c1-13(2,3)11(18)12(20)19-8-9-5-4-6-10(7-9)14(15,16)17;/h4-7,11H,8,18H2,1-3H3,(H,19,20);1H/t11-;/m1./s1
InChIKeyLXSHFLZLMHQPNZ-RFVHGSKJSA-N
MW324.77 g/mol
LogP3.12
Rot. Bonds3

About (2S)-2-amino-3,3-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide;hydrochloride

(2S)-2-amino-3,3-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide;hydrochloride (PubChem CID 119679736) has the molecular formula C14H20ClF3N2O and a molecular weight of 324.77 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide;hydrochloride
PubChem CID119679736
Molecular FormulaC14H20ClF3N2O
Molecular Weight324.77 g/mol
Exact Mass324.12
IUPAC Name(2S)-2-amino-3,3-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide;hydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)NCc1cccc(C(F)(F)F)c1.Cl
InChIInChI=1S/C14H19F3N2O.ClH/c1-13(2,3)11(18)12(20)19-8-9-5-4-6-10(7-9)14(15,16)17;/h4-7,11H,8,18H2,1-3H3,(H,19,20);1H/t11-;/m1./s1
InChIKeyLXSHFLZLMHQPNZ-RFVHGSKJSA-N
XLogP3.12
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[(2-amino-3,3-dimethylbutanoyl)amino]methyl]benzoic acid
CID 76894229
2-methyl-3-(methylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 79196060
2-amino-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 61265568
2-amino-N-[(3-cyanophenyl)methyl]-3,3-dimethylbutanamide
CID 76887376
2-acetamido-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 4877482
(2S)-2-amino-3,3-dimethyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]butanamide
CID 119736716
methyl (3R)-3-methyl-4-oxo-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate
CID 68614015
(2S)-2-amino-N-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119746713
(2S)-2-amino-N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3,3-dimethylbutanamide
CID 119769412
(2R)-3-methyl-2-[(2-phenylacetyl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 51968871
(2S)-2-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 95291139
methyl 2-[3-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]phenoxy]acetate;hydrochloride
CID 119787116

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide;hydrochloride (CID 119679736) is (2S)-2-amino-3,3-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide;hydrochloride is CC(C)(C)[C@H](N)C(=O)NCc1cccc(C(F)(F)F)c1.Cl.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide;hydrochloride?
The InChIKey is LXSHFLZLMHQPNZ-RFVHGSKJSA-N. The full InChI is InChI=1S/C14H19F3N2O.ClH/c1-13(2,3)11(18)12(20)19-8-9-5-4-6-10(7-9)14(15,16)17;/h4-7,11H,8,18H2,1-3H3,(H,19,20);1H/t11-;/m1./s1.
What are the key properties of (2S)-2-amino-3,3-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide;hydrochloride?
(2S)-2-amino-3,3-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide;hydrochloride has a molecular weight of 324.77 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide;hydrochloride is sourced from PubChem (CID 119679736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).