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

C13H8F6N2 — CID 62816929

IUPAC2-(trifluoromethyl)-4-N-(2,4,5-trifluorophenyl)benzene-1,4-diamine
SMILESNc1ccc(Nc2cc(F)c(F)cc2F)cc1C(F)(F)F
InChIInChI=1S/C13H8F6N2/c14-8-4-10(16)12(5-9(8)15)21-6-1-2-11(20)7(3-6)13(17,18)19/h1-5,21H,20H2
InChIKeyXGGOKWQBJQCRAL-UHFFFAOYSA-N
MW306.21 g/mol
LogP4.45
Rot. Bonds2

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

2-(trifluoromethyl)-4-N-(2,4,5-trifluorophenyl)benzene-1,4-diamine (PubChem CID 62816929) has the molecular formula C13H8F6N2 and a molecular weight of 306.21 g/mol. Its IUPAC name is 2-(trifluoromethyl)-4-N-(2,4,5-trifluorophenyl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-(trifluoromethyl)-4-N-(2,4,5-trifluorophenyl)benzene-1,4-diamine
PubChem CID62816929
Molecular FormulaC13H8F6N2
Molecular Weight306.21 g/mol
Exact Mass306.06
IUPAC Name2-(trifluoromethyl)-4-N-(2,4,5-trifluorophenyl)benzene-1,4-diamine
SMILESNc1ccc(Nc2cc(F)c(F)cc2F)cc1C(F)(F)F
InChIInChI=1S/C13H8F6N2/c14-8-4-10(16)12(5-9(8)15)21-6-1-2-11(20)7(3-6)13(17,18)19/h1-5,21H,20H2
InChIKeyXGGOKWQBJQCRAL-UHFFFAOYSA-N
XLogP4.45
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.21
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-4-N-(2,4,5-trifluorophenyl)benzene-1,4-diamine
CID 62816588
4-N-(3-chloro-4-fluorophenyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 29067548
4-N-(5-bromo-4-fluoro-2-methylphenyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 107590965
4-N-(2-bromo-5-chlorophenyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 81263721
3,4-bis[4-amino-3-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione
CID 169099220
4-N-(2,6-difluoro-3-methylphenyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 82799662
4-N-(3-fluoro-4-methoxyphenyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 43380714
4-N-(4-propan-2-ylphenyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 29066986
4-N-(3-bromo-4-methylphenyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 63406446
4-N-(4-bromo-2,6-dimethylphenyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 65468688
3-amino-4-[4-fluoro-3-(trifluoromethyl)anilino]benzonitrile
CID 61229196
4-N-(2-bromo-6-chloro-4-fluorophenyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 107609120

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-4-N-(2,4,5-trifluorophenyl)benzene-1,4-diamine?
The IUPAC name of 2-(trifluoromethyl)-4-N-(2,4,5-trifluorophenyl)benzene-1,4-diamine (CID 62816929) is 2-(trifluoromethyl)-4-N-(2,4,5-trifluorophenyl)benzene-1,4-diamine.
What is the SMILES notation for 2-(trifluoromethyl)-4-N-(2,4,5-trifluorophenyl)benzene-1,4-diamine?
The canonical SMILES for 2-(trifluoromethyl)-4-N-(2,4,5-trifluorophenyl)benzene-1,4-diamine is Nc1ccc(Nc2cc(F)c(F)cc2F)cc1C(F)(F)F.
What is the InChIKey of 2-(trifluoromethyl)-4-N-(2,4,5-trifluorophenyl)benzene-1,4-diamine?
The InChIKey is XGGOKWQBJQCRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F6N2/c14-8-4-10(16)12(5-9(8)15)21-6-1-2-11(20)7(3-6)13(17,18)19/h1-5,21H,20H2.
What are the key properties of 2-(trifluoromethyl)-4-N-(2,4,5-trifluorophenyl)benzene-1,4-diamine?
2-(trifluoromethyl)-4-N-(2,4,5-trifluorophenyl)benzene-1,4-diamine has a molecular weight of 306.21 g/mol, XLogP of 4.45, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-4-N-(2,4,5-trifluorophenyl)benzene-1,4-diamine is sourced from PubChem (CID 62816929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).