2-[2-(difluoromethylsulfanyl)anilino]-N-prop-2-ynylpropanamide

C13H14F2N2OS — CID 43116631

IUPAC2-[2-(difluoromethylsulfanyl)anilino]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)Nc1ccccc1SC(F)F
InChIInChI=1S/C13H14F2N2OS/c1-3-8-16-12(18)9(2)17-10-6-4-5-7-11(10)19-13(14)15/h1,4-7,9,13,17H,8H2,2H3,(H,16,18)
InChIKeyDWRXBFAKOXARCY-UHFFFAOYSA-N
MW284.33 g/mol
LogP2.55
Rot. Bonds6

About 2-[2-(difluoromethylsulfanyl)anilino]-N-prop-2-ynylpropanamide

2-[2-(difluoromethylsulfanyl)anilino]-N-prop-2-ynylpropanamide (PubChem CID 43116631) has the molecular formula C13H14F2N2OS and a molecular weight of 284.33 g/mol. Its IUPAC name is 2-[2-(difluoromethylsulfanyl)anilino]-N-prop-2-ynylpropanamide.

Molecular Properties

Compound Name2-[2-(difluoromethylsulfanyl)anilino]-N-prop-2-ynylpropanamide
PubChem CID43116631
Molecular FormulaC13H14F2N2OS
Molecular Weight284.33 g/mol
Exact Mass284.08
IUPAC Name2-[2-(difluoromethylsulfanyl)anilino]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)Nc1ccccc1SC(F)F
InChIInChI=1S/C13H14F2N2OS/c1-3-8-16-12(18)9(2)17-10-6-4-5-7-11(10)19-13(14)15/h1,4-7,9,13,17H,8H2,2H3,(H,16,18)
InChIKeyDWRXBFAKOXARCY-UHFFFAOYSA-N
XLogP2.55
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(difluoromethylsulfanyl)anilino]-N-(2-methoxyethyl)propanamide
CID 43088935
2-(2-chloroanilino)-N-prop-2-ynylpropanamide
CID 43113364
2-anilino-N-prop-2-ynylpropanamide
CID 43112793
2-(2-chloro-3-methylanilino)-N-prop-2-ynylpropanamide
CID 114252029
2-(3-chloro-2-methylanilino)-N-prop-2-ynylpropanamide
CID 43113423
2-(4-phenylanilino)-N-prop-2-ynylpropanamide
CID 60720749
2-(2-methylsulfanylanilino)-N-propylpropanamide
CID 113219250
2-phenylsulfanyl-N-prop-2-ynylpropanamide
CID 46653085
4-[2-(difluoromethylsulfanyl)anilino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496077
2-(naphthalen-2-ylamino)-N-prop-2-ynylpropanamide
CID 43420257
2-(2,5-dibromoanilino)-N-prop-2-ynylpropanamide
CID 54955276
2-(2,5-dichloroanilino)-N-prop-2-ynylpropanamide
CID 43113383

Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethylsulfanyl)anilino]-N-prop-2-ynylpropanamide?
The IUPAC name of 2-[2-(difluoromethylsulfanyl)anilino]-N-prop-2-ynylpropanamide (CID 43116631) is 2-[2-(difluoromethylsulfanyl)anilino]-N-prop-2-ynylpropanamide.
What is the SMILES notation for 2-[2-(difluoromethylsulfanyl)anilino]-N-prop-2-ynylpropanamide?
The canonical SMILES for 2-[2-(difluoromethylsulfanyl)anilino]-N-prop-2-ynylpropanamide is C#CCNC(=O)C(C)Nc1ccccc1SC(F)F.
What is the InChIKey of 2-[2-(difluoromethylsulfanyl)anilino]-N-prop-2-ynylpropanamide?
The InChIKey is DWRXBFAKOXARCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2OS/c1-3-8-16-12(18)9(2)17-10-6-4-5-7-11(10)19-13(14)15/h1,4-7,9,13,17H,8H2,2H3,(H,16,18).
What are the key properties of 2-[2-(difluoromethylsulfanyl)anilino]-N-prop-2-ynylpropanamide?
2-[2-(difluoromethylsulfanyl)anilino]-N-prop-2-ynylpropanamide has a molecular weight of 284.33 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethylsulfanyl)anilino]-N-prop-2-ynylpropanamide is sourced from PubChem (CID 43116631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).