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

C13H16F3NO2S — CID 115591442

IUPACN-(2-cyclopropylpropyl)-4-(trifluoromethylsulfonyl)aniline
SMILESCC(CNc1ccc(S(=O)(=O)C(F)(F)F)cc1)C1CC1
InChIInChI=1S/C13H16F3NO2S/c1-9(10-2-3-10)8-17-11-4-6-12(7-5-11)20(18,19)13(14,15)16/h4-7,9-10,17H,2-3,8H2,1H3
InChIKeySZYNPPCBQFGOGH-UHFFFAOYSA-N
MW307.34 g/mol
LogP3.44
Rot. Bonds5

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

N-(2-cyclopropylpropyl)-4-(trifluoromethylsulfonyl)aniline (PubChem CID 115591442) has the molecular formula C13H16F3NO2S and a molecular weight of 307.34 g/mol. Its IUPAC name is N-(2-cyclopropylpropyl)-4-(trifluoromethylsulfonyl)aniline.

Molecular Properties

Compound NameN-(2-cyclopropylpropyl)-4-(trifluoromethylsulfonyl)aniline
PubChem CID115591442
Molecular FormulaC13H16F3NO2S
Molecular Weight307.34 g/mol
Exact Mass307.09
IUPAC NameN-(2-cyclopropylpropyl)-4-(trifluoromethylsulfonyl)aniline
SMILESCC(CNc1ccc(S(=O)(=O)C(F)(F)F)cc1)C1CC1
InChIInChI=1S/C13H16F3NO2S/c1-9(10-2-3-10)8-17-11-4-6-12(7-5-11)20(18,19)13(14,15)16/h4-7,9-10,17H,2-3,8H2,1H3
InChIKeySZYNPPCBQFGOGH-UHFFFAOYSA-N
XLogP3.44
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-cyclopropylpropyl)-4-(difluoromethylsulfonyl)aniline
CID 115591435
1-[4-(2-cyclopropylpropylamino)phenyl]ethanone
CID 114468453
N-(2-cyclopentylethyl)-4-(trifluoromethylsulfonyl)aniline
CID 63536611
3-[4-(trifluoromethylsulfonyl)anilino]propane-1,2-diol
CID 66175657
(2R)-1-[4-[bromo(difluoro)methyl]sulfonylanilino]propan-2-ol
CID 167979935
N-cyclopropyl-2-[4-(trifluoromethylsulfonyl)anilino]acetamide
CID 43429869
4-(trifluoromethylsulfonyl)-N-(3,3,3-trifluoropropyl)aniline
CID 63226683
2-ethyl-1-N-[4-(trifluoromethylsulfonyl)phenyl]butane-1,2-diamine
CID 115306206
methyl 2-[4-(trifluoromethylsulfonyl)anilino]acetate
CID 43427641
2-methyl-1-[4-(trifluoromethylsulfonyl)anilino]butan-2-ol
CID 62662886
N-(2-methyl-2-methylsulfanylpropyl)-4-(trifluoromethylsulfonyl)aniline
CID 115663481
3-methyl-2-[4-(trifluoromethylsulfonyl)anilino]butan-1-ol
CID 79247376

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclopropylpropyl)-4-(trifluoromethylsulfonyl)aniline?
The IUPAC name of N-(2-cyclopropylpropyl)-4-(trifluoromethylsulfonyl)aniline (CID 115591442) is N-(2-cyclopropylpropyl)-4-(trifluoromethylsulfonyl)aniline.
What is the SMILES notation for N-(2-cyclopropylpropyl)-4-(trifluoromethylsulfonyl)aniline?
The canonical SMILES for N-(2-cyclopropylpropyl)-4-(trifluoromethylsulfonyl)aniline is CC(CNc1ccc(S(=O)(=O)C(F)(F)F)cc1)C1CC1.
What is the InChIKey of N-(2-cyclopropylpropyl)-4-(trifluoromethylsulfonyl)aniline?
The InChIKey is SZYNPPCBQFGOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2S/c1-9(10-2-3-10)8-17-11-4-6-12(7-5-11)20(18,19)13(14,15)16/h4-7,9-10,17H,2-3,8H2,1H3.
What are the key properties of N-(2-cyclopropylpropyl)-4-(trifluoromethylsulfonyl)aniline?
N-(2-cyclopropylpropyl)-4-(trifluoromethylsulfonyl)aniline has a molecular weight of 307.34 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopropylpropyl)-4-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 115591442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).