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

C13H9Cl2F3N2 — CID 29067093

IUPAC4-chloro-1-N-[2-chloro-5-(trifluoromethyl)phenyl]benzene-1,2-diamine
SMILESNc1cc(Cl)ccc1Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C13H9Cl2F3N2/c14-8-2-4-11(10(19)6-8)20-12-5-7(13(16,17)18)1-3-9(12)15/h1-6,20H,19H2
InChIKeyFVRQTVGRECZHGP-UHFFFAOYSA-N
MW321.13 g/mol
LogP5.34
Rot. Bonds2

About 4-chloro-1-N-[2-chloro-5-(trifluoromethyl)phenyl]benzene-1,2-diamine

4-chloro-1-N-[2-chloro-5-(trifluoromethyl)phenyl]benzene-1,2-diamine (PubChem CID 29067093) has the molecular formula C13H9Cl2F3N2 and a molecular weight of 321.13 g/mol. Its IUPAC name is 4-chloro-1-N-[2-chloro-5-(trifluoromethyl)phenyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-1-N-[2-chloro-5-(trifluoromethyl)phenyl]benzene-1,2-diamine
PubChem CID29067093
Molecular FormulaC13H9Cl2F3N2
Molecular Weight321.13 g/mol
Exact Mass320.01
IUPAC Name4-chloro-1-N-[2-chloro-5-(trifluoromethyl)phenyl]benzene-1,2-diamine
SMILESNc1cc(Cl)ccc1Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C13H9Cl2F3N2/c14-8-2-4-11(10(19)6-8)20-12-5-7(13(16,17)18)1-3-9(12)15/h1-6,20H,19H2
InChIKeyFVRQTVGRECZHGP-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

4-chloro-1-N-[2-chloro-4-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 63667774
1-N-(2-chloro-5-fluorophenyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 107526797
4-bromo-2-N-[2-chloro-5-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 65342953
1-N-(2,3-dichlorophenyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 29067483
1-N-(3-chlorophenyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 29067186
4-chloro-2-N-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 115469106
[2-chloro-5-(trifluoromethyl)phenyl]hydrazine
CID 2060249
4-chloro-2-N-[4-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 115468541
[2-chloro-5-(trifluoromethyl)phenyl]hydrazine chloride
CID 23004625
3-amino-4-(2,5-dichloroanilino)benzoic acid
CID 54888772
1-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-fluoro-5-methylbenzene-1,2-diamine
CID 103590407
3-amino-4-[2-fluoro-5-(trifluoromethyl)anilino]benzonitrile
CID 63035963

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-N-[2-chloro-5-(trifluoromethyl)phenyl]benzene-1,2-diamine?
The IUPAC name of 4-chloro-1-N-[2-chloro-5-(trifluoromethyl)phenyl]benzene-1,2-diamine (CID 29067093) is 4-chloro-1-N-[2-chloro-5-(trifluoromethyl)phenyl]benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-1-N-[2-chloro-5-(trifluoromethyl)phenyl]benzene-1,2-diamine?
The canonical SMILES for 4-chloro-1-N-[2-chloro-5-(trifluoromethyl)phenyl]benzene-1,2-diamine is Nc1cc(Cl)ccc1Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 4-chloro-1-N-[2-chloro-5-(trifluoromethyl)phenyl]benzene-1,2-diamine?
The InChIKey is FVRQTVGRECZHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2F3N2/c14-8-2-4-11(10(19)6-8)20-12-5-7(13(16,17)18)1-3-9(12)15/h1-6,20H,19H2.
What are the key properties of 4-chloro-1-N-[2-chloro-5-(trifluoromethyl)phenyl]benzene-1,2-diamine?
4-chloro-1-N-[2-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 4-chloro-1-N-[2-chloro-5-(trifluoromethyl)phenyl]benzene-1,2-diamine is sourced from PubChem (CID 29067093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).