4-(difluoromethylsulfonyl)-N-(1-pyridin-2-ylethyl)aniline

C14H14F2N2O2S — CID 43524449

IUPAC4-(difluoromethylsulfonyl)-N-(1-pyridin-2-ylethyl)aniline
SMILESCC(Nc1ccc(S(=O)(=O)C(F)F)cc1)c1ccccn1
InChIInChI=1S/C14H14F2N2O2S/c1-10(13-4-2-3-9-17-13)18-11-5-7-12(8-6-11)21(19,20)14(15)16/h2-10,14,18H,1H3
InChIKeyHRBUUWQZECTGDR-UHFFFAOYSA-N
MW312.34 g/mol
LogP3.25
Rot. Bonds5

About 4-(difluoromethylsulfonyl)-N-(1-pyridin-2-ylethyl)aniline

4-(difluoromethylsulfonyl)-N-(1-pyridin-2-ylethyl)aniline (PubChem CID 43524449) has the molecular formula C14H14F2N2O2S and a molecular weight of 312.34 g/mol. Its IUPAC name is 4-(difluoromethylsulfonyl)-N-(1-pyridin-2-ylethyl)aniline.

Molecular Properties

Compound Name4-(difluoromethylsulfonyl)-N-(1-pyridin-2-ylethyl)aniline
PubChem CID43524449
Molecular FormulaC14H14F2N2O2S
Molecular Weight312.34 g/mol
Exact Mass312.07
IUPAC Name4-(difluoromethylsulfonyl)-N-(1-pyridin-2-ylethyl)aniline
SMILESCC(Nc1ccc(S(=O)(=O)C(F)F)cc1)c1ccccn1
InChIInChI=1S/C14H14F2N2O2S/c1-10(13-4-2-3-9-17-13)18-11-5-7-12(8-6-11)21(19,20)14(15)16/h2-10,14,18H,1H3
InChIKeyHRBUUWQZECTGDR-UHFFFAOYSA-N
XLogP3.25
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfonyl)-N-(1-pyridin-2-ylethyl)aniline?
The IUPAC name of 4-(difluoromethylsulfonyl)-N-(1-pyridin-2-ylethyl)aniline (CID 43524449) is 4-(difluoromethylsulfonyl)-N-(1-pyridin-2-ylethyl)aniline.
What is the SMILES notation for 4-(difluoromethylsulfonyl)-N-(1-pyridin-2-ylethyl)aniline?
The canonical SMILES for 4-(difluoromethylsulfonyl)-N-(1-pyridin-2-ylethyl)aniline is CC(Nc1ccc(S(=O)(=O)C(F)F)cc1)c1ccccn1.
What is the InChIKey of 4-(difluoromethylsulfonyl)-N-(1-pyridin-2-ylethyl)aniline?
The InChIKey is HRBUUWQZECTGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O2S/c1-10(13-4-2-3-9-17-13)18-11-5-7-12(8-6-11)21(19,20)14(15)16/h2-10,14,18H,1H3.
What are the key properties of 4-(difluoromethylsulfonyl)-N-(1-pyridin-2-ylethyl)aniline?
4-(difluoromethylsulfonyl)-N-(1-pyridin-2-ylethyl)aniline has a molecular weight of 312.34 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfonyl)-N-(1-pyridin-2-ylethyl)aniline is sourced from PubChem (CID 43524449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).