4-(difluoromethylsulfonyl)-N-(2-pyridin-2-ylethyl)aniline

C14H14F2N2O2S — CID 43455282

IUPAC4-(difluoromethylsulfonyl)-N-(2-pyridin-2-ylethyl)aniline
SMILESO=S(=O)(c1ccc(NCCc2ccccn2)cc1)C(F)F
InChIInChI=1S/C14H14F2N2O2S/c15-14(16)21(19,20)13-6-4-12(5-7-13)18-10-8-11-3-1-2-9-17-11/h1-7,9,14,18H,8,10H2
InChIKeyBNWVEHUVBRDJLI-UHFFFAOYSA-N
MW312.34 g/mol
LogP2.73
Rot. Bonds6

About 4-(difluoromethylsulfonyl)-N-(2-pyridin-2-ylethyl)aniline

4-(difluoromethylsulfonyl)-N-(2-pyridin-2-ylethyl)aniline (PubChem CID 43455282) has the molecular formula C14H14F2N2O2S and a molecular weight of 312.34 g/mol. Its IUPAC name is 4-(difluoromethylsulfonyl)-N-(2-pyridin-2-ylethyl)aniline.

Molecular Properties

Compound Name4-(difluoromethylsulfonyl)-N-(2-pyridin-2-ylethyl)aniline
PubChem CID43455282
Molecular FormulaC14H14F2N2O2S
Molecular Weight312.34 g/mol
Exact Mass312.07
IUPAC Name4-(difluoromethylsulfonyl)-N-(2-pyridin-2-ylethyl)aniline
SMILESO=S(=O)(c1ccc(NCCc2ccccn2)cc1)C(F)F
InChIInChI=1S/C14H14F2N2O2S/c15-14(16)21(19,20)13-6-4-12(5-7-13)18-10-8-11-3-1-2-9-17-11/h1-7,9,14,18H,8,10H2
InChIKeyBNWVEHUVBRDJLI-UHFFFAOYSA-N
XLogP2.73
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfonyl)-N-(2-pyridin-2-ylethyl)aniline?
The IUPAC name of 4-(difluoromethylsulfonyl)-N-(2-pyridin-2-ylethyl)aniline (CID 43455282) is 4-(difluoromethylsulfonyl)-N-(2-pyridin-2-ylethyl)aniline.
What is the SMILES notation for 4-(difluoromethylsulfonyl)-N-(2-pyridin-2-ylethyl)aniline?
The canonical SMILES for 4-(difluoromethylsulfonyl)-N-(2-pyridin-2-ylethyl)aniline is O=S(=O)(c1ccc(NCCc2ccccn2)cc1)C(F)F.
What is the InChIKey of 4-(difluoromethylsulfonyl)-N-(2-pyridin-2-ylethyl)aniline?
The InChIKey is BNWVEHUVBRDJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O2S/c15-14(16)21(19,20)13-6-4-12(5-7-13)18-10-8-11-3-1-2-9-17-11/h1-7,9,14,18H,8,10H2.
What are the key properties of 4-(difluoromethylsulfonyl)-N-(2-pyridin-2-ylethyl)aniline?
4-(difluoromethylsulfonyl)-N-(2-pyridin-2-ylethyl)aniline has a molecular weight of 312.34 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfonyl)-N-(2-pyridin-2-ylethyl)aniline is sourced from PubChem (CID 43455282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).