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

C14H19F3N2OS — CID 61180010

IUPAC(2S)-2-amino-3,3-dimethyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]butanamide
SMILESCC(C)(C)[C@H](N)C(=O)Nc1ccccc1SCC(F)(F)F
InChIInChI=1S/C14H19F3N2OS/c1-13(2,3)11(18)12(20)19-9-6-4-5-7-10(9)21-8-14(15,16)17/h4-7,11H,8,18H2,1-3H3,(H,19,20)/t11-/m1/s1
InChIKeyJESLVFVUSRCRJW-LLVKDONJSA-N
MW320.38 g/mol
LogP3.65
Rot. Bonds4

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

(2S)-2-amino-3,3-dimethyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]butanamide (PubChem CID 61180010) has the molecular formula C14H19F3N2OS and a molecular weight of 320.38 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]butanamide
PubChem CID61180010
Molecular FormulaC14H19F3N2OS
Molecular Weight320.38 g/mol
Exact Mass320.12
IUPAC Name(2S)-2-amino-3,3-dimethyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]butanamide
SMILESCC(C)(C)[C@H](N)C(=O)Nc1ccccc1SCC(F)(F)F
InChIInChI=1S/C14H19F3N2OS/c1-13(2,3)11(18)12(20)19-9-6-4-5-7-10(9)21-8-14(15,16)17/h4-7,11H,8,18H2,1-3H3,(H,19,20)/t11-/m1/s1
InChIKeyJESLVFVUSRCRJW-LLVKDONJSA-N
XLogP3.65
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-3-methyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]butanamide
CID 61179824
(2S)-2-amino-3,3-dimethyl-N-(2-prop-2-enylsulfanylphenyl)butanamide
CID 61179400
2,2,2-trifluoroethyl N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamate
CID 65173849
2-methyl-N-[2-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoylamino]ethyl]propanamide
CID 47033314
2-chloro-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide
CID 43167988
2-[2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]acetic acid
CID 62535737
4-hydroxy-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]pentanamide
CID 79192003
2-(2-chlorophenoxy)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanamide
CID 55583461
4-oxo-4-[2-(2,2,2-trifluoroethylsulfanyl)anilino]butanoic acid
CID 43579901
(2S)-2-amino-3,3-dimethyl-N-(2-methylphenyl)butanamide;hydrochloride
CID 119670466
(2S)-2-amino-N-(2-bromophenyl)-3,3-dimethylbutanamide
CID 61148878
2-methylsulfonyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide
CID 43043214

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]butanamide?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]butanamide (CID 61180010) is (2S)-2-amino-3,3-dimethyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]butanamide.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]butanamide?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]butanamide is CC(C)(C)[C@H](N)C(=O)Nc1ccccc1SCC(F)(F)F.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]butanamide?
The InChIKey is JESLVFVUSRCRJW-LLVKDONJSA-N. The full InChI is InChI=1S/C14H19F3N2OS/c1-13(2,3)11(18)12(20)19-9-6-4-5-7-10(9)21-8-14(15,16)17/h4-7,11H,8,18H2,1-3H3,(H,19,20)/t11-/m1/s1.
What are the key properties of (2S)-2-amino-3,3-dimethyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]butanamide?
(2S)-2-amino-3,3-dimethyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]butanamide has a molecular weight of 320.38 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dimethyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]butanamide is sourced from PubChem (CID 61180010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).