4-chloro-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine

C12H8ClF3N2 — CID 62808962

IUPAC4-chloro-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine
SMILESNc1cc(Cl)ccc1Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H8ClF3N2/c13-6-1-2-11(10(17)3-6)18-7-4-8(14)12(16)9(15)5-7/h1-5,18H,17H2
InChIKeyRCHGQYNOAFZONX-UHFFFAOYSA-N
MW272.66 g/mol
LogP4.08
Rot. Bonds2

About 4-chloro-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine

4-chloro-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine (PubChem CID 62808962) has the molecular formula C12H8ClF3N2 and a molecular weight of 272.66 g/mol. Its IUPAC name is 4-chloro-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine
PubChem CID62808962
Molecular FormulaC12H8ClF3N2
Molecular Weight272.66 g/mol
Exact Mass272.03
IUPAC Name4-chloro-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine
SMILESNc1cc(Cl)ccc1Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H8ClF3N2/c13-6-1-2-11(10(17)3-6)18-7-4-8(14)12(16)9(15)5-7/h1-5,18H,17H2
InChIKeyRCHGQYNOAFZONX-UHFFFAOYSA-N
XLogP4.08
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.66
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-chloro-1-N-(4-fluorophenyl)benzene-1,2-diamine
CID 43148758
4-bromo-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine
CID 55211103
3-amino-4-(3,4,5-trifluoroanilino)benzenesulfonamide
CID 62809987
4-chloro-1-N-pyridin-4-ylbenzene-1,2-diamine
CID 2815904
4-nitro-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine
CID 62809315
4-chloro-1-N-fluorobenzene-1,2-diamine
CID 146389148
4-fluoro-5-iodo-2-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine
CID 66102468
4-(2-amino-4-chloroanilino)benzonitrile
CID 29067290
4-chloro-1-N-(3-methylphenyl)benzene-1,2-diamine
CID 29067463
4-bromo-1-N-(3,5-dichloro-4-fluorophenyl)benzene-1,2-diamine
CID 107571476
4-chloro-1-N-(5-chloro-2-methylphenyl)benzene-1,2-diamine
CID 29067539
4-chloro-1-N-(3-propan-2-ylphenyl)benzene-1,2-diamine
CID 29067664

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine?
The IUPAC name of 4-chloro-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine (CID 62808962) is 4-chloro-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine?
The canonical SMILES for 4-chloro-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine is Nc1cc(Cl)ccc1Nc1cc(F)c(F)c(F)c1.
What is the InChIKey of 4-chloro-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine?
The InChIKey is RCHGQYNOAFZONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N2/c13-6-1-2-11(10(17)3-6)18-7-4-8(14)12(16)9(15)5-7/h1-5,18H,17H2.
What are the key properties of 4-chloro-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine?
4-chloro-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine has a molecular weight of 272.66 g/mol, XLogP of 4.08, 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-(3,4,5-trifluorophenyl)benzene-1,2-diamine is sourced from PubChem (CID 62808962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).