N-(2-cyclopropylpropyl)-4-(difluoromethylsulfonyl)aniline

C13H17F2NO2S — CID 115591435

IUPACN-(2-cyclopropylpropyl)-4-(difluoromethylsulfonyl)aniline
SMILESCC(CNc1ccc(S(=O)(=O)C(F)F)cc1)C1CC1
InChIInChI=1S/C13H17F2NO2S/c1-9(10-2-3-10)8-16-11-4-6-12(7-5-11)19(17,18)13(14)15/h4-7,9-10,13,16H,2-3,8H2,1H3
InChIKeyQAZOBVCSYJJPAX-UHFFFAOYSA-N
MW289.35 g/mol
LogP3.14
Rot. Bonds6

About N-(2-cyclopropylpropyl)-4-(difluoromethylsulfonyl)aniline

N-(2-cyclopropylpropyl)-4-(difluoromethylsulfonyl)aniline (PubChem CID 115591435) has the molecular formula C13H17F2NO2S and a molecular weight of 289.35 g/mol. Its IUPAC name is N-(2-cyclopropylpropyl)-4-(difluoromethylsulfonyl)aniline.

Molecular Properties

Compound NameN-(2-cyclopropylpropyl)-4-(difluoromethylsulfonyl)aniline
PubChem CID115591435
Molecular FormulaC13H17F2NO2S
Molecular Weight289.35 g/mol
Exact Mass289.09
IUPAC NameN-(2-cyclopropylpropyl)-4-(difluoromethylsulfonyl)aniline
SMILESCC(CNc1ccc(S(=O)(=O)C(F)F)cc1)C1CC1
InChIInChI=1S/C13H17F2NO2S/c1-9(10-2-3-10)8-16-11-4-6-12(7-5-11)19(17,18)13(14)15/h4-7,9-10,13,16H,2-3,8H2,1H3
InChIKeyQAZOBVCSYJJPAX-UHFFFAOYSA-N
XLogP3.14
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyclopropylpropyl)-4-(difluoromethylsulfonyl)aniline?
The IUPAC name of N-(2-cyclopropylpropyl)-4-(difluoromethylsulfonyl)aniline (CID 115591435) is N-(2-cyclopropylpropyl)-4-(difluoromethylsulfonyl)aniline.
What is the SMILES notation for N-(2-cyclopropylpropyl)-4-(difluoromethylsulfonyl)aniline?
The canonical SMILES for N-(2-cyclopropylpropyl)-4-(difluoromethylsulfonyl)aniline is CC(CNc1ccc(S(=O)(=O)C(F)F)cc1)C1CC1.
What is the InChIKey of N-(2-cyclopropylpropyl)-4-(difluoromethylsulfonyl)aniline?
The InChIKey is QAZOBVCSYJJPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2S/c1-9(10-2-3-10)8-16-11-4-6-12(7-5-11)19(17,18)13(14)15/h4-7,9-10,13,16H,2-3,8H2,1H3.
What are the key properties of N-(2-cyclopropylpropyl)-4-(difluoromethylsulfonyl)aniline?
N-(2-cyclopropylpropyl)-4-(difluoromethylsulfonyl)aniline has a molecular weight of 289.35 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopropylpropyl)-4-(difluoromethylsulfonyl)aniline is sourced from PubChem (CID 115591435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).