2-chloro-N-(3-methylsulfonylpropyl)-5-(trifluoromethyl)aniline

C11H13ClF3NO2S — CID 63190461

IUPAC2-chloro-N-(3-methylsulfonylpropyl)-5-(trifluoromethyl)aniline
SMILESCS(=O)(=O)CCCNc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C11H13ClF3NO2S/c1-19(17,18)6-2-5-16-10-7-8(11(13,14)15)3-4-9(10)12/h3-4,7,16H,2,5-6H2,1H3
InChIKeyMCYWNPWHFFBIGI-UHFFFAOYSA-N
MW315.74 g/mol
LogP3.21
Rot. Bonds5

About 2-chloro-N-(3-methylsulfonylpropyl)-5-(trifluoromethyl)aniline

2-chloro-N-(3-methylsulfonylpropyl)-5-(trifluoromethyl)aniline (PubChem CID 63190461) has the molecular formula C11H13ClF3NO2S and a molecular weight of 315.74 g/mol. Its IUPAC name is 2-chloro-N-(3-methylsulfonylpropyl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-chloro-N-(3-methylsulfonylpropyl)-5-(trifluoromethyl)aniline
PubChem CID63190461
Molecular FormulaC11H13ClF3NO2S
Molecular Weight315.74 g/mol
Exact Mass315.03
IUPAC Name2-chloro-N-(3-methylsulfonylpropyl)-5-(trifluoromethyl)aniline
SMILESCS(=O)(=O)CCCNc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C11H13ClF3NO2S/c1-19(17,18)6-2-5-16-10-7-8(11(13,14)15)3-4-9(10)12/h3-4,7,16H,2,5-6H2,1H3
InChIKeyMCYWNPWHFFBIGI-UHFFFAOYSA-N
XLogP3.21
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.74
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methylsulfonylpropyl)-2-nitro-4-(trifluoromethyl)aniline
CID 61038226
2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]ethanesulfonamide
CID 113220712
2-(3-ethylsulfonylpropylamino)-5-(trifluoromethyl)benzonitrile
CID 115911140
3-[2-chloro-5-(trifluoromethyl)anilino]-N-[3-(dimethylamino)propyl]propanamide
CID 109016986
2-[2-chloro-5-(trifluoromethyl)anilino]-N,N-dimethylacetamide
CID 28567503
1-(4-acetylpiperazin-1-yl)-3-[2-chloro-5-(trifluoromethyl)anilino]propan-1-one
CID 109018223
4-chloro-N-(2-methylsulfonylethyl)-3-(trifluoromethyl)aniline
CID 60721760
2-bromo-5-chloro-N-(3-methylsulfonylpropyl)aniline
CID 81281116
2,4,6-trichloro-N-(3-methylsulfonylpropyl)aniline
CID 63190712
2,6-dichloro-1-N-(3-methylsulfonylpropyl)benzene-1,4-diamine
CID 106890224
3-[2-chloro-5-(trifluoromethyl)anilino]-N-(4-fluorophenyl)propanamide
CID 109037666
2-[2-chloro-5-(trifluoromethyl)anilino]-N-(2,5-dimethylphenyl)acetamide
CID 109007403

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-methylsulfonylpropyl)-5-(trifluoromethyl)aniline?
The IUPAC name of 2-chloro-N-(3-methylsulfonylpropyl)-5-(trifluoromethyl)aniline (CID 63190461) is 2-chloro-N-(3-methylsulfonylpropyl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-chloro-N-(3-methylsulfonylpropyl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-chloro-N-(3-methylsulfonylpropyl)-5-(trifluoromethyl)aniline is CS(=O)(=O)CCCNc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 2-chloro-N-(3-methylsulfonylpropyl)-5-(trifluoromethyl)aniline?
The InChIKey is MCYWNPWHFFBIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3NO2S/c1-19(17,18)6-2-5-16-10-7-8(11(13,14)15)3-4-9(10)12/h3-4,7,16H,2,5-6H2,1H3.
What are the key properties of 2-chloro-N-(3-methylsulfonylpropyl)-5-(trifluoromethyl)aniline?
2-chloro-N-(3-methylsulfonylpropyl)-5-(trifluoromethyl)aniline has a molecular weight of 315.74 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-methylsulfonylpropyl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 63190461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).