3-amino-N-[3-chloro-2-(2,2-difluoroethylsulfanyl)phenyl]-2-methylbutanamide

C13H17ClF2N2OS — CID 120501239

IUPAC3-amino-N-[3-chloro-2-(2,2-difluoroethylsulfanyl)phenyl]-2-methylbutanamide
SMILESCC(N)C(C)C(=O)Nc1cccc(Cl)c1SCC(F)F
InChIInChI=1S/C13H17ClF2N2OS/c1-7(8(2)17)13(19)18-10-5-3-4-9(14)12(10)20-6-11(15)16/h3-5,7-8,11H,6,17H2,1-2H3,(H,18,19)
InChIKeyHSANRKBESQYHMY-UHFFFAOYSA-N
MW322.81 g/mol
LogP3.62
Rot. Bonds6

About 3-amino-N-[3-chloro-2-(2,2-difluoroethylsulfanyl)phenyl]-2-methylbutanamide

3-amino-N-[3-chloro-2-(2,2-difluoroethylsulfanyl)phenyl]-2-methylbutanamide (PubChem CID 120501239) has the molecular formula C13H17ClF2N2OS and a molecular weight of 322.81 g/mol. Its IUPAC name is 3-amino-N-[3-chloro-2-(2,2-difluoroethylsulfanyl)phenyl]-2-methylbutanamide.

Molecular Properties

Compound Name3-amino-N-[3-chloro-2-(2,2-difluoroethylsulfanyl)phenyl]-2-methylbutanamide
PubChem CID120501239
Molecular FormulaC13H17ClF2N2OS
Molecular Weight322.81 g/mol
Exact Mass322.07
IUPAC Name3-amino-N-[3-chloro-2-(2,2-difluoroethylsulfanyl)phenyl]-2-methylbutanamide
SMILESCC(N)C(C)C(=O)Nc1cccc(Cl)c1SCC(F)F
InChIInChI=1S/C13H17ClF2N2OS/c1-7(8(2)17)13(19)18-10-5-3-4-9(14)12(10)20-6-11(15)16/h3-5,7-8,11H,6,17H2,1-2H3,(H,18,19)
InChIKeyHSANRKBESQYHMY-UHFFFAOYSA-N
XLogP3.62
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.81
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-chloro-2-(2,2-difluoroethylsulfanyl)phenyl]-2-(methylamino)acetamide
CID 119795086
2-[[3-chloro-2-(2,2-difluoroethylsulfanyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120976292
4-[[3-chloro-2-(2,2-difluoroethylsulfanyl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122085114
1-[2-[3-chloro-2-(2,2-difluoroethylsulfanyl)anilino]acetyl]imidazolidin-2-one
CID 122141138
3-amino-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-2-methylbutanamide
CID 120500378
3-amino-2-methyl-N-(2-propan-2-ylsulfanylphenyl)butanamide;hydrochloride
CID 120501372
3-amino-2-methyl-N-[2-(2,2,2-trifluoroethylamino)phenyl]butanamide;dihydrochloride
CID 120503282
2-amino-N-(2-chlorophenyl)propanamide
CID 24704539
3-amino-N-[3-chloro-2-(2-methoxyethoxy)phenyl]-2-methyl-3-phenylpropanamide;hydrochloride
CID 119753562
2-amino-N-(3-chloro-2-fluorophenyl)-2-phenylacetamide
CID 43123024
3-amino-N-(4-chloro-1H-benzimidazol-2-yl)-2-methylbutanamide
CID 120501807
3-amino-N-(2,3-dichlorophenyl)-2-methylpropanamide
CID 62669970

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-chloro-2-(2,2-difluoroethylsulfanyl)phenyl]-2-methylbutanamide?
The IUPAC name of 3-amino-N-[3-chloro-2-(2,2-difluoroethylsulfanyl)phenyl]-2-methylbutanamide (CID 120501239) is 3-amino-N-[3-chloro-2-(2,2-difluoroethylsulfanyl)phenyl]-2-methylbutanamide.
What is the SMILES notation for 3-amino-N-[3-chloro-2-(2,2-difluoroethylsulfanyl)phenyl]-2-methylbutanamide?
The canonical SMILES for 3-amino-N-[3-chloro-2-(2,2-difluoroethylsulfanyl)phenyl]-2-methylbutanamide is CC(N)C(C)C(=O)Nc1cccc(Cl)c1SCC(F)F.
What is the InChIKey of 3-amino-N-[3-chloro-2-(2,2-difluoroethylsulfanyl)phenyl]-2-methylbutanamide?
The InChIKey is HSANRKBESQYHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF2N2OS/c1-7(8(2)17)13(19)18-10-5-3-4-9(14)12(10)20-6-11(15)16/h3-5,7-8,11H,6,17H2,1-2H3,(H,18,19).
What are the key properties of 3-amino-N-[3-chloro-2-(2,2-difluoroethylsulfanyl)phenyl]-2-methylbutanamide?
3-amino-N-[3-chloro-2-(2,2-difluoroethylsulfanyl)phenyl]-2-methylbutanamide has a molecular weight of 322.81 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-chloro-2-(2,2-difluoroethylsulfanyl)phenyl]-2-methylbutanamide is sourced from PubChem (CID 120501239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).