4-chloro-3-N-[4-(difluoromethylsulfonyl)phenyl]benzene-1,3-diamine

C13H11ClF2N2O2S — CID 61014087

IUPAC4-chloro-3-N-[4-(difluoromethylsulfonyl)phenyl]benzene-1,3-diamine
SMILESNc1ccc(Cl)c(Nc2ccc(S(=O)(=O)C(F)F)cc2)c1
InChIInChI=1S/C13H11ClF2N2O2S/c14-11-6-1-8(17)7-12(11)18-9-2-4-10(5-3-9)21(19,20)13(15)16/h1-7,13,18H,17H2
InChIKeyCQZUVHDUIXKLEL-UHFFFAOYSA-N
MW332.76 g/mol
LogP3.66
Rot. Bonds4

About 4-chloro-3-N-[4-(difluoromethylsulfonyl)phenyl]benzene-1,3-diamine

4-chloro-3-N-[4-(difluoromethylsulfonyl)phenyl]benzene-1,3-diamine (PubChem CID 61014087) has the molecular formula C13H11ClF2N2O2S and a molecular weight of 332.76 g/mol. Its IUPAC name is 4-chloro-3-N-[4-(difluoromethylsulfonyl)phenyl]benzene-1,3-diamine.

Molecular Properties

Compound Name4-chloro-3-N-[4-(difluoromethylsulfonyl)phenyl]benzene-1,3-diamine
PubChem CID61014087
Molecular FormulaC13H11ClF2N2O2S
Molecular Weight332.76 g/mol
Exact Mass332.02
IUPAC Name4-chloro-3-N-[4-(difluoromethylsulfonyl)phenyl]benzene-1,3-diamine
SMILESNc1ccc(Cl)c(Nc2ccc(S(=O)(=O)C(F)F)cc2)c1
InChIInChI=1S/C13H11ClF2N2O2S/c14-11-6-1-8(17)7-12(11)18-9-2-4-10(5-3-9)21(19,20)13(15)16/h1-7,13,18H,17H2
InChIKeyCQZUVHDUIXKLEL-UHFFFAOYSA-N
XLogP3.66
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.76
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(difluoromethylsulfonyl)aniline
CID 825467
2-chloro-5-(difluoromethylsulfonyl)aniline
CID 825468
N-[4-(difluoromethylsulfonyl)phenyl]-4-methylsulfanylaniline
CID 133426455
2-(5-amino-2-chloroanilino)benzenesulfonamide
CID 54903074
4-N-(5-bromo-2-chlorophenyl)benzene-1,4-diamine
CID 62913398
4-(5-amino-2-chloroanilino)-2-chlorobenzamide
CID 62944720
4-(difluoromethylsulfonyl)-N-propan-2-ylaniline
CID 43455286
4-chloro-3-N-(2,6-dimethyl-4-pyridinyl)benzene-1,3-diamine
CID 114272209
3-(difluoromethylsulfonyl)aniline
CID 102538435
N-[4-(difluoromethylsulfonyl)phenyl]-1,3-dimethylpyrazol-4-amine
CID 103894572
N-[(3-chloro-4-fluorophenyl)methyl]-4-(difluoromethylsulfonyl)aniline
CID 133282763
5-(5-amino-2-chloroanilino)pyridine-2-carbonitrile
CID 115490340

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-N-[4-(difluoromethylsulfonyl)phenyl]benzene-1,3-diamine?
The IUPAC name of 4-chloro-3-N-[4-(difluoromethylsulfonyl)phenyl]benzene-1,3-diamine (CID 61014087) is 4-chloro-3-N-[4-(difluoromethylsulfonyl)phenyl]benzene-1,3-diamine.
What is the SMILES notation for 4-chloro-3-N-[4-(difluoromethylsulfonyl)phenyl]benzene-1,3-diamine?
The canonical SMILES for 4-chloro-3-N-[4-(difluoromethylsulfonyl)phenyl]benzene-1,3-diamine is Nc1ccc(Cl)c(Nc2ccc(S(=O)(=O)C(F)F)cc2)c1.
What is the InChIKey of 4-chloro-3-N-[4-(difluoromethylsulfonyl)phenyl]benzene-1,3-diamine?
The InChIKey is CQZUVHDUIXKLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF2N2O2S/c14-11-6-1-8(17)7-12(11)18-9-2-4-10(5-3-9)21(19,20)13(15)16/h1-7,13,18H,17H2.
What are the key properties of 4-chloro-3-N-[4-(difluoromethylsulfonyl)phenyl]benzene-1,3-diamine?
4-chloro-3-N-[4-(difluoromethylsulfonyl)phenyl]benzene-1,3-diamine has a molecular weight of 332.76 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-N-[4-(difluoromethylsulfonyl)phenyl]benzene-1,3-diamine is sourced from PubChem (CID 61014087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).