3-chloro-2-N-[3-chloro-5-(trifluoromethyl)phenyl]benzene-1,2-diamine

C13H9Cl2F3N2 — CID 116698695

IUPAC3-chloro-2-N-[3-chloro-5-(trifluoromethyl)phenyl]benzene-1,2-diamine
SMILESNc1cccc(Cl)c1Nc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C13H9Cl2F3N2/c14-8-4-7(13(16,17)18)5-9(6-8)20-12-10(15)2-1-3-11(12)19/h1-6,20H,19H2
InChIKeyMAHPRSHUPNUHCP-UHFFFAOYSA-N
MW321.13 g/mol
LogP5.34
Rot. Bonds2

About 3-chloro-2-N-[3-chloro-5-(trifluoromethyl)phenyl]benzene-1,2-diamine

3-chloro-2-N-[3-chloro-5-(trifluoromethyl)phenyl]benzene-1,2-diamine (PubChem CID 116698695) has the molecular formula C13H9Cl2F3N2 and a molecular weight of 321.13 g/mol. Its IUPAC name is 3-chloro-2-N-[3-chloro-5-(trifluoromethyl)phenyl]benzene-1,2-diamine.

Molecular Properties

Compound Name3-chloro-2-N-[3-chloro-5-(trifluoromethyl)phenyl]benzene-1,2-diamine
PubChem CID116698695
Molecular FormulaC13H9Cl2F3N2
Molecular Weight321.13 g/mol
Exact Mass320.01
IUPAC Name3-chloro-2-N-[3-chloro-5-(trifluoromethyl)phenyl]benzene-1,2-diamine
SMILESNc1cccc(Cl)c1Nc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C13H9Cl2F3N2/c14-8-4-7(13(16,17)18)5-9(6-8)20-12-10(15)2-1-3-11(12)19/h1-6,20H,19H2
InChIKeyMAHPRSHUPNUHCP-UHFFFAOYSA-N
XLogP5.34
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.13
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-N-[3-chloro-5-(trifluoromethyl)phenyl]pyridine-2,6-diamine
CID 116700995
4,5-dichloro-2-N-[3-chloro-5-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 116698705
3-chloro-2-N-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 66479323
4-N-[3-chloro-5-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 116701008
2-[3-chloro-5-(trifluoromethyl)anilino]-3-methylbenzonitrile
CID 107107305
3-chloro-2-N-(3,5-dimethoxyphenyl)benzene-1,2-diamine
CID 43148696
3-chloro-2-N-(3-iodophenyl)benzene-1,2-diamine
CID 29067112
3-chloro-2-N-(3,4,5-trimethoxyphenyl)benzene-1,2-diamine
CID 29066564
6-chloro-N-(2,6-dichlorophenyl)-4-(trifluoromethyl)pyridin-2-amine
CID 102715985
6-N-(3-chloro-5-fluorophenyl)-4-(trifluoromethyl)pyridine-2,6-diamine
CID 107371102
3-chloro-2-N-[3-(dimethylamino)phenyl]benzene-1,2-diamine
CID 113297464
3-chloro-N-methyl-5-(trifluoromethyl)aniline;ethane
CID 144857976

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-N-[3-chloro-5-(trifluoromethyl)phenyl]benzene-1,2-diamine?
The IUPAC name of 3-chloro-2-N-[3-chloro-5-(trifluoromethyl)phenyl]benzene-1,2-diamine (CID 116698695) is 3-chloro-2-N-[3-chloro-5-(trifluoromethyl)phenyl]benzene-1,2-diamine.
What is the SMILES notation for 3-chloro-2-N-[3-chloro-5-(trifluoromethyl)phenyl]benzene-1,2-diamine?
The canonical SMILES for 3-chloro-2-N-[3-chloro-5-(trifluoromethyl)phenyl]benzene-1,2-diamine is Nc1cccc(Cl)c1Nc1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of 3-chloro-2-N-[3-chloro-5-(trifluoromethyl)phenyl]benzene-1,2-diamine?
The InChIKey is MAHPRSHUPNUHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2F3N2/c14-8-4-7(13(16,17)18)5-9(6-8)20-12-10(15)2-1-3-11(12)19/h1-6,20H,19H2.
What are the key properties of 3-chloro-2-N-[3-chloro-5-(trifluoromethyl)phenyl]benzene-1,2-diamine?
3-chloro-2-N-[3-chloro-5-(trifluoromethyl)phenyl]benzene-1,2-diamine has a molecular weight of 321.13 g/mol, XLogP of 5.34, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-N-[3-chloro-5-(trifluoromethyl)phenyl]benzene-1,2-diamine is sourced from PubChem (CID 116698695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).