N-(2-chloropropyl)-2-(trifluoromethylsulfonyl)aniline

C10H11ClF3NO2S — CID 65027421

IUPACN-(2-chloropropyl)-2-(trifluoromethylsulfonyl)aniline
SMILESCC(Cl)CNc1ccccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H11ClF3NO2S/c1-7(11)6-15-8-4-2-3-5-9(8)18(16,17)10(12,13)14/h2-5,7,15H,6H2,1H3
InChIKeyYSYJBFZIOKUUOW-UHFFFAOYSA-N
MW301.72 g/mol
LogP3.02
Rot. Bonds4

About N-(2-chloropropyl)-2-(trifluoromethylsulfonyl)aniline

N-(2-chloropropyl)-2-(trifluoromethylsulfonyl)aniline (PubChem CID 65027421) has the molecular formula C10H11ClF3NO2S and a molecular weight of 301.72 g/mol. Its IUPAC name is N-(2-chloropropyl)-2-(trifluoromethylsulfonyl)aniline.

Molecular Properties

Compound NameN-(2-chloropropyl)-2-(trifluoromethylsulfonyl)aniline
PubChem CID65027421
Molecular FormulaC10H11ClF3NO2S
Molecular Weight301.72 g/mol
Exact Mass301.02
IUPAC NameN-(2-chloropropyl)-2-(trifluoromethylsulfonyl)aniline
SMILESCC(Cl)CNc1ccccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H11ClF3NO2S/c1-7(11)6-15-8-4-2-3-5-9(8)18(16,17)10(12,13)14/h2-5,7,15H,6H2,1H3
InChIKeyYSYJBFZIOKUUOW-UHFFFAOYSA-N
XLogP3.02
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.72
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chlorobutyl)-2-(trifluoromethylsulfonyl)aniline
CID 65028628
(2S)-1-[2-(trifluoromethylsulfonyl)anilino]propan-2-ol
CID 93044584
1-[2-(trifluoromethylsulfonyl)anilino]propan-2-ol
CID 43427898
N-(2-chlorobutyl)-2-(trifluoromethylsulfonyl)aniline
CID 113492826
2-methyl-3-[2-(trifluoromethylsulfonyl)anilino]propan-1-ol
CID 61362995
N-(1-chloro-3-methylbutan-2-yl)-2-(trifluoromethylsulfonyl)aniline
CID 79267286
N-(4-chlorobutan-2-yl)-2-(trifluoromethylsulfonyl)aniline
CID 83187895
(3R)-3-[[2-(trifluoromethylsulfonyl)anilino]methyl]pentan-1-ol
CID 95975669
2-hydroxy-3-[2-(trifluoromethylsulfonyl)anilino]propanamide
CID 107257686
N-(4-chloro-2,2-dimethylbutyl)-2-(trifluoromethylsulfonyl)aniline
CID 106141852
N,N-dimethyl-1-thiophen-2-yl-N'-[2-(trifluoromethylsulfonyl)phenyl]ethane-1,2-diamine
CID 42958412
2-methyl-N'-[2-(trifluoromethylsulfonyl)phenyl]pentane-1,5-diamine
CID 106155437

Frequently Asked Questions

What is the IUPAC name of N-(2-chloropropyl)-2-(trifluoromethylsulfonyl)aniline?
The IUPAC name of N-(2-chloropropyl)-2-(trifluoromethylsulfonyl)aniline (CID 65027421) is N-(2-chloropropyl)-2-(trifluoromethylsulfonyl)aniline.
What is the SMILES notation for N-(2-chloropropyl)-2-(trifluoromethylsulfonyl)aniline?
The canonical SMILES for N-(2-chloropropyl)-2-(trifluoromethylsulfonyl)aniline is CC(Cl)CNc1ccccc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of N-(2-chloropropyl)-2-(trifluoromethylsulfonyl)aniline?
The InChIKey is YSYJBFZIOKUUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClF3NO2S/c1-7(11)6-15-8-4-2-3-5-9(8)18(16,17)10(12,13)14/h2-5,7,15H,6H2,1H3.
What are the key properties of N-(2-chloropropyl)-2-(trifluoromethylsulfonyl)aniline?
N-(2-chloropropyl)-2-(trifluoromethylsulfonyl)aniline has a molecular weight of 301.72 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloropropyl)-2-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 65027421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).