N-(3-chloropentyl)-2-(difluoromethylsulfonyl)aniline

C12H16ClF2NO2S — CID 113497856

IUPACN-(3-chloropentyl)-2-(difluoromethylsulfonyl)aniline
SMILESCCC(Cl)CCNc1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C12H16ClF2NO2S/c1-2-9(13)7-8-16-10-5-3-4-6-11(10)19(17,18)12(14)15/h3-6,9,12,16H,2,7-8H2,1H3
InChIKeyVJOMHWLZMHGLTE-UHFFFAOYSA-N
MW311.78 g/mol
LogP3.50
Rot. Bonds7

About N-(3-chloropentyl)-2-(difluoromethylsulfonyl)aniline

N-(3-chloropentyl)-2-(difluoromethylsulfonyl)aniline (PubChem CID 113497856) has the molecular formula C12H16ClF2NO2S and a molecular weight of 311.78 g/mol. Its IUPAC name is N-(3-chloropentyl)-2-(difluoromethylsulfonyl)aniline.

Molecular Properties

Compound NameN-(3-chloropentyl)-2-(difluoromethylsulfonyl)aniline
PubChem CID113497856
Molecular FormulaC12H16ClF2NO2S
Molecular Weight311.78 g/mol
Exact Mass311.06
IUPAC NameN-(3-chloropentyl)-2-(difluoromethylsulfonyl)aniline
SMILESCCC(Cl)CCNc1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C12H16ClF2NO2S/c1-2-9(13)7-8-16-10-5-3-4-6-11(10)19(17,18)12(14)15/h3-6,9,12,16H,2,7-8H2,1H3
InChIKeyVJOMHWLZMHGLTE-UHFFFAOYSA-N
XLogP3.50
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.78
LogP ≤ 53.50
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

2-(difluoromethylsulfonyl)-N-(2-methylsulfonylethyl)aniline
CID 54934651
2-[2-(difluoromethylsulfonyl)anilino]-N-ethylethanesulfonamide
CID 106337997
4-[2-(difluoromethylsulfonyl)anilino]-1-methoxybutan-2-ol
CID 103875676
3-[2-(difluoromethylsulfonyl)anilino]propan-1-ol
CID 43455403
N-[2-(difluoromethylsulfonyl)phenyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 62641444
2-(difluoromethylsulfonyl)-N-(2-pyridin-4-ylethyl)aniline
CID 60904511
N-[2-(5-chlorothiophen-2-yl)ethyl]-2-(difluoromethylsulfonyl)aniline
CID 103656020
N'-[2-(difluoromethylsulfonyl)phenyl]hexane-1,6-diamine
CID 107844931
3-[2-(difluoromethylsulfonyl)anilino]-N,N-dimethylpropanamide
CID 60925281
2-(difluoromethylsulfonyl)-N-(5-methylsulfanylpentyl)aniline
CID 104925514
2-(difluoromethylsulfonyl)-N-[2-(2-methylpropoxy)ethyl]aniline
CID 115620846
N-(1-chloro-2-methylpropan-2-yl)-2-(difluoromethylsulfonyl)aniline
CID 65027513

Frequently Asked Questions

What is the IUPAC name of N-(3-chloropentyl)-2-(difluoromethylsulfonyl)aniline?
The IUPAC name of N-(3-chloropentyl)-2-(difluoromethylsulfonyl)aniline (CID 113497856) is N-(3-chloropentyl)-2-(difluoromethylsulfonyl)aniline.
What is the SMILES notation for N-(3-chloropentyl)-2-(difluoromethylsulfonyl)aniline?
The canonical SMILES for N-(3-chloropentyl)-2-(difluoromethylsulfonyl)aniline is CCC(Cl)CCNc1ccccc1S(=O)(=O)C(F)F.
What is the InChIKey of N-(3-chloropentyl)-2-(difluoromethylsulfonyl)aniline?
The InChIKey is VJOMHWLZMHGLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF2NO2S/c1-2-9(13)7-8-16-10-5-3-4-6-11(10)19(17,18)12(14)15/h3-6,9,12,16H,2,7-8H2,1H3.
What are the key properties of N-(3-chloropentyl)-2-(difluoromethylsulfonyl)aniline?
N-(3-chloropentyl)-2-(difluoromethylsulfonyl)aniline has a molecular weight of 311.78 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloropentyl)-2-(difluoromethylsulfonyl)aniline is sourced from PubChem (CID 113497856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).