1-N-[4-chloro-2-(trifluoromethyl)phenyl]-2,6-difluorobenzene-1,4-diamine

C13H8ClF5N2 — CID 63402036

IUPAC1-N-[4-chloro-2-(trifluoromethyl)phenyl]-2,6-difluorobenzene-1,4-diamine
SMILESNc1cc(F)c(Nc2ccc(Cl)cc2C(F)(F)F)c(F)c1
InChIInChI=1S/C13H8ClF5N2/c14-6-1-2-11(8(3-6)13(17,18)19)21-12-9(15)4-7(20)5-10(12)16/h1-5,21H,20H2
InChIKeyJXTFHLXFQVLXQY-UHFFFAOYSA-N
MW322.66 g/mol
LogP4.96
Rot. Bonds2

About 1-N-[4-chloro-2-(trifluoromethyl)phenyl]-2,6-difluorobenzene-1,4-diamine

1-N-[4-chloro-2-(trifluoromethyl)phenyl]-2,6-difluorobenzene-1,4-diamine (PubChem CID 63402036) has the molecular formula C13H8ClF5N2 and a molecular weight of 322.66 g/mol. Its IUPAC name is 1-N-[4-chloro-2-(trifluoromethyl)phenyl]-2,6-difluorobenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[4-chloro-2-(trifluoromethyl)phenyl]-2,6-difluorobenzene-1,4-diamine
PubChem CID63402036
Molecular FormulaC13H8ClF5N2
Molecular Weight322.66 g/mol
Exact Mass322.03
IUPAC Name1-N-[4-chloro-2-(trifluoromethyl)phenyl]-2,6-difluorobenzene-1,4-diamine
SMILESNc1cc(F)c(Nc2ccc(Cl)cc2C(F)(F)F)c(F)c1
InChIInChI=1S/C13H8ClF5N2/c14-6-1-2-11(8(3-6)13(17,18)19)21-12-9(15)4-7(20)5-10(12)16/h1-5,21H,20H2
InChIKeyJXTFHLXFQVLXQY-UHFFFAOYSA-N
XLogP4.96
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.66
LogP ≤ 54.96
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

1-N-(4-chloro-2-fluorophenyl)-2,6-difluorobenzene-1,4-diamine
CID 54954908
5-bromo-4-N-[4-chloro-2-(trifluoromethyl)phenyl]pyridine-3,4-diamine
CID 103517614
1-N-(2,6-difluorophenyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 60926447
3-N-[4-chloro-2-(trifluoromethyl)phenyl]-4-methylbenzene-1,3-diamine
CID 63401990
5-N-[4-chloro-2-(trifluoromethyl)phenyl]pyridine-3,5-diamine
CID 104532239
1-N-(2,6-dichlorophenyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 65468899
1-N-(5-chloro-2-methylphenyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 63403125
3-N-[4-chloro-2-(trifluoromethyl)phenyl]-4-phenylbenzene-1,3-diamine
CID 67733046
2-chloro-4-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-methylbenzene-1,4-diamine
CID 115554494
4-N-[4-chloro-2-(trifluoromethyl)phenyl]-6-hydrazinylpyrimidine-2,4-diamine
CID 80911630
4-N-[4-chloro-2-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine
CID 79916848
4-chloro-N-[4-chloro-2-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 83153285

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-chloro-2-(trifluoromethyl)phenyl]-2,6-difluorobenzene-1,4-diamine?
The IUPAC name of 1-N-[4-chloro-2-(trifluoromethyl)phenyl]-2,6-difluorobenzene-1,4-diamine (CID 63402036) is 1-N-[4-chloro-2-(trifluoromethyl)phenyl]-2,6-difluorobenzene-1,4-diamine.
What is the SMILES notation for 1-N-[4-chloro-2-(trifluoromethyl)phenyl]-2,6-difluorobenzene-1,4-diamine?
The canonical SMILES for 1-N-[4-chloro-2-(trifluoromethyl)phenyl]-2,6-difluorobenzene-1,4-diamine is Nc1cc(F)c(Nc2ccc(Cl)cc2C(F)(F)F)c(F)c1.
What is the InChIKey of 1-N-[4-chloro-2-(trifluoromethyl)phenyl]-2,6-difluorobenzene-1,4-diamine?
The InChIKey is JXTFHLXFQVLXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF5N2/c14-6-1-2-11(8(3-6)13(17,18)19)21-12-9(15)4-7(20)5-10(12)16/h1-5,21H,20H2.
What are the key properties of 1-N-[4-chloro-2-(trifluoromethyl)phenyl]-2,6-difluorobenzene-1,4-diamine?
1-N-[4-chloro-2-(trifluoromethyl)phenyl]-2,6-difluorobenzene-1,4-diamine has a molecular weight of 322.66 g/mol, XLogP of 4.96, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-chloro-2-(trifluoromethyl)phenyl]-2,6-difluorobenzene-1,4-diamine is sourced from PubChem (CID 63402036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).