2-(aminomethyl)-N-[2-(difluoromethylsulfanyl)phenyl]butanamide

C12H16F2N2OS — CID 65225730

IUPAC2-(aminomethyl)-N-[2-(difluoromethylsulfanyl)phenyl]butanamide
SMILESCCC(CN)C(=O)Nc1ccccc1SC(F)F
InChIInChI=1S/C12H16F2N2OS/c1-2-8(7-15)11(17)16-9-5-3-4-6-10(9)18-12(13)14/h3-6,8,12H,2,7,15H2,1H3,(H,16,17)
InChIKeyHZMVLMZTLVNBJE-UHFFFAOYSA-N
MW274.34 g/mol
LogP2.92
Rot. Bonds6

About 2-(aminomethyl)-N-[2-(difluoromethylsulfanyl)phenyl]butanamide

2-(aminomethyl)-N-[2-(difluoromethylsulfanyl)phenyl]butanamide (PubChem CID 65225730) has the molecular formula C12H16F2N2OS and a molecular weight of 274.34 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[2-(difluoromethylsulfanyl)phenyl]butanamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-[2-(difluoromethylsulfanyl)phenyl]butanamide
PubChem CID65225730
Molecular FormulaC12H16F2N2OS
Molecular Weight274.34 g/mol
Exact Mass274.10
IUPAC Name2-(aminomethyl)-N-[2-(difluoromethylsulfanyl)phenyl]butanamide
SMILESCCC(CN)C(=O)Nc1ccccc1SC(F)F
InChIInChI=1S/C12H16F2N2OS/c1-2-8(7-15)11(17)16-9-5-3-4-6-10(9)18-12(13)14/h3-6,8,12H,2,7,15H2,1H3,(H,16,17)
InChIKeyHZMVLMZTLVNBJE-UHFFFAOYSA-N
XLogP2.92
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(difluoromethylsulfanyl)phenyl]-2-sulfanylpropanamide
CID 107020226
1-[2-(difluoromethylsulfanyl)phenyl]-3-(1-hydroxybutan-2-yl)urea
CID 110890916
4-[2-(difluoromethylsulfanyl)anilino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496077
2-(aminomethyl)-N-(2-ethylsulfanylphenyl)pentanamide
CID 65229574
1-[2-(difluoromethylsulfanyl)phenyl]-3-pentan-2-ylurea
CID 47032909
2-amino-N-[2-(difluoromethylsulfanyl)phenyl]-4-methylsulfonylbutanamide
CID 43105636
N-[2-(difluoromethylsulfanyl)phenyl]-2-(2-ethylanilino)acetamide
CID 24510717
2-(aminomethyl)-N-(2-ethylsulfanylphenyl)-4,4-dimethylpentanamide
CID 107471470
1-[2-(difluoromethylsulfanyl)phenyl]-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 94818398
2-(aminomethyl)-N-[2-methyl-3-(propanoylamino)phenyl]butanamide
CID 65229652
2-bromo-N-[2-(difluoromethylsulfanyl)phenyl]acetamide
CID 63678703
N-[2-(difluoromethylsulfanyl)phenyl]-3,3-dimethylbutanamide
CID 52896199

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-[2-(difluoromethylsulfanyl)phenyl]butanamide?
The IUPAC name of 2-(aminomethyl)-N-[2-(difluoromethylsulfanyl)phenyl]butanamide (CID 65225730) is 2-(aminomethyl)-N-[2-(difluoromethylsulfanyl)phenyl]butanamide.
What is the SMILES notation for 2-(aminomethyl)-N-[2-(difluoromethylsulfanyl)phenyl]butanamide?
The canonical SMILES for 2-(aminomethyl)-N-[2-(difluoromethylsulfanyl)phenyl]butanamide is CCC(CN)C(=O)Nc1ccccc1SC(F)F.
What is the InChIKey of 2-(aminomethyl)-N-[2-(difluoromethylsulfanyl)phenyl]butanamide?
The InChIKey is HZMVLMZTLVNBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2OS/c1-2-8(7-15)11(17)16-9-5-3-4-6-10(9)18-12(13)14/h3-6,8,12H,2,7,15H2,1H3,(H,16,17).
What are the key properties of 2-(aminomethyl)-N-[2-(difluoromethylsulfanyl)phenyl]butanamide?
2-(aminomethyl)-N-[2-(difluoromethylsulfanyl)phenyl]butanamide has a molecular weight of 274.34 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-[2-(difluoromethylsulfanyl)phenyl]butanamide is sourced from PubChem (CID 65225730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).