(2S)-2-amino-3,3-dimethyl-N-[4-(3,3,3-trifluoropropyl)phenyl]butanamide

C15H21F3N2O — CID 119808845

IUPAC(2S)-2-amino-3,3-dimethyl-N-[4-(3,3,3-trifluoropropyl)phenyl]butanamide
SMILESCC(C)(C)[C@H](N)C(=O)Nc1ccc(CCC(F)(F)F)cc1
InChIInChI=1S/C15H21F3N2O/c1-14(2,3)12(19)13(21)20-11-6-4-10(5-7-11)8-9-15(16,17)18/h4-7,12H,8-9,19H2,1-3H3,(H,20,21)/t12-/m1/s1
InChIKeyPJCZRJDRQVAGPP-GFCCVEGCSA-N
MW302.34 g/mol
LogP3.49
Rot. Bonds4

About (2S)-2-amino-3,3-dimethyl-N-[4-(3,3,3-trifluoropropyl)phenyl]butanamide

(2S)-2-amino-3,3-dimethyl-N-[4-(3,3,3-trifluoropropyl)phenyl]butanamide (PubChem CID 119808845) has the molecular formula C15H21F3N2O and a molecular weight of 302.34 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-N-[4-(3,3,3-trifluoropropyl)phenyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-N-[4-(3,3,3-trifluoropropyl)phenyl]butanamide
PubChem CID119808845
Molecular FormulaC15H21F3N2O
Molecular Weight302.34 g/mol
Exact Mass302.16
IUPAC Name(2S)-2-amino-3,3-dimethyl-N-[4-(3,3,3-trifluoropropyl)phenyl]butanamide
SMILESCC(C)(C)[C@H](N)C(=O)Nc1ccc(CCC(F)(F)F)cc1
InChIInChI=1S/C15H21F3N2O/c1-14(2,3)12(19)13(21)20-11-6-4-10(5-7-11)8-9-15(16,17)18/h4-7,12H,8-9,19H2,1-3H3,(H,20,21)/t12-/m1/s1
InChIKeyPJCZRJDRQVAGPP-GFCCVEGCSA-N
XLogP3.49
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]propanoic acid
CID 115340027
2-amino-N-[4-(carbamoylamino)phenyl]-3,3-dimethylbutanamide
CID 76887492
2-amino-3,3-dimethyl-N-[4-(propanoylamino)phenyl]butanamide
CID 76887665
(2S)-2-amino-N-(4-bromophenyl)-3,3-dimethylbutanamide
CID 61149215
methyl N-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]carbamate
CID 61179916
methyl N-[4-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]carbamate
CID 103928929
(2S)-2-amino-N-(4-bromophenyl)-3,3-dimethylbutanamide;hydrochloride
CID 119670354
(2S)-2-amino-3,3-dimethyl-N-[4-(3-methylbutanoylamino)phenyl]butanamide
CID 119703637
(2S)-2-amino-N-(4-methoxyphenyl)-3,3-dimethylbutanamide
CID 61149357
(2S)-2-amino-3,3-dimethyl-N-[4-(propan-2-ylcarbamoylamino)phenyl]butanamide
CID 119704534
(2S)-2-amino-N-[4-[2-(4-bromopyrazol-1-yl)ethyl]phenyl]-3,3-dimethylbutanamide;hydrochloride
CID 119800732
2-amino-N-[4-(difluoromethylsulfonyl)phenyl]-3,3-dimethylbutanamide
CID 76887895

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[4-(3,3,3-trifluoropropyl)phenyl]butanamide?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[4-(3,3,3-trifluoropropyl)phenyl]butanamide (CID 119808845) is (2S)-2-amino-3,3-dimethyl-N-[4-(3,3,3-trifluoropropyl)phenyl]butanamide.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-N-[4-(3,3,3-trifluoropropyl)phenyl]butanamide?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-N-[4-(3,3,3-trifluoropropyl)phenyl]butanamide is CC(C)(C)[C@H](N)C(=O)Nc1ccc(CCC(F)(F)F)cc1.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-N-[4-(3,3,3-trifluoropropyl)phenyl]butanamide?
The InChIKey is PJCZRJDRQVAGPP-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H21F3N2O/c1-14(2,3)12(19)13(21)20-11-6-4-10(5-7-11)8-9-15(16,17)18/h4-7,12H,8-9,19H2,1-3H3,(H,20,21)/t12-/m1/s1.
What are the key properties of (2S)-2-amino-3,3-dimethyl-N-[4-(3,3,3-trifluoropropyl)phenyl]butanamide?
(2S)-2-amino-3,3-dimethyl-N-[4-(3,3,3-trifluoropropyl)phenyl]butanamide has a molecular weight of 302.34 g/mol, XLogP of 3.49, 4 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-[4-(3,3,3-trifluoropropyl)phenyl]butanamide is sourced from PubChem (CID 119808845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).