3,4,6-trifluoro-5-(2,3,6-trifluorophenyl)benzene-1,2-diamine

C12H6F6N2 — CID 141297507

IUPAC3,4,6-trifluoro-5-(2,3,6-trifluorophenyl)benzene-1,2-diamine
SMILESNc1c(N)c(F)c(-c2c(F)ccc(F)c2F)c(F)c1F
InChIInChI=1S/C12H6F6N2/c13-3-1-2-4(14)7(15)5(3)6-8(16)10(18)12(20)11(19)9(6)17/h1-2H,19-20H2
InChIKeyNQWWLYALLLPUEH-UHFFFAOYSA-N
MW292.18 g/mol
LogP3.35
Rot. Bonds1

About 3,4,6-trifluoro-5-(2,3,6-trifluorophenyl)benzene-1,2-diamine

3,4,6-trifluoro-5-(2,3,6-trifluorophenyl)benzene-1,2-diamine (PubChem CID 141297507) has the molecular formula C12H6F6N2 and a molecular weight of 292.18 g/mol. Its IUPAC name is 3,4,6-trifluoro-5-(2,3,6-trifluorophenyl)benzene-1,2-diamine.

Molecular Properties

Compound Name3,4,6-trifluoro-5-(2,3,6-trifluorophenyl)benzene-1,2-diamine
PubChem CID141297507
Molecular FormulaC12H6F6N2
Molecular Weight292.18 g/mol
Exact Mass292.04
IUPAC Name3,4,6-trifluoro-5-(2,3,6-trifluorophenyl)benzene-1,2-diamine
SMILESNc1c(N)c(F)c(-c2c(F)ccc(F)c2F)c(F)c1F
InChIInChI=1S/C12H6F6N2/c13-3-1-2-4(14)7(15)5(3)6-8(16)10(18)12(20)11(19)9(6)17/h1-2H,19-20H2
InChIKeyNQWWLYALLLPUEH-UHFFFAOYSA-N
XLogP3.35
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.18
LogP ≤ 53.35
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

3,4-difluorobenzene-1,2-diamine
CID 2736753
4-(4-amino-2,3,6-trifluoro-5-methylphenyl)-3,5-difluoro-2,6-dimethylaniline
CID 118066890
3,4-difluoro-2-methylaniline;ethane
CID 143670035
2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-iodophenyl)aniline
CID 130427136
3,5-difluoro-4-(2,3,4,5,6-pentafluorophenyl)aniline
CID 118991076
2,3-difluoro-6-nitrosoaniline
CID 90887779
4-(2,3,4-trifluorophenyl)aniline
CID 62965800
6-amino-2,3-difluorobenzenethiol
CID 18435220
4-fluoro-3-methylbenzene-1,2-diamine
CID 22055547
1,2,3,4,5-pentafluoro-6-(2,3,6-trifluoro-5-methylphenyl)benzene
CID 121354347
1-(3,4-difluorophenyl)-2,3,5,6-tetrafluoro-4-methylbenzene
CID 118595772
2,6-difluoro-3-phenylaniline
CID 68725950

Frequently Asked Questions

What is the IUPAC name of 3,4,6-trifluoro-5-(2,3,6-trifluorophenyl)benzene-1,2-diamine?
The IUPAC name of 3,4,6-trifluoro-5-(2,3,6-trifluorophenyl)benzene-1,2-diamine (CID 141297507) is 3,4,6-trifluoro-5-(2,3,6-trifluorophenyl)benzene-1,2-diamine.
What is the SMILES notation for 3,4,6-trifluoro-5-(2,3,6-trifluorophenyl)benzene-1,2-diamine?
The canonical SMILES for 3,4,6-trifluoro-5-(2,3,6-trifluorophenyl)benzene-1,2-diamine is Nc1c(N)c(F)c(-c2c(F)ccc(F)c2F)c(F)c1F.
What is the InChIKey of 3,4,6-trifluoro-5-(2,3,6-trifluorophenyl)benzene-1,2-diamine?
The InChIKey is NQWWLYALLLPUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F6N2/c13-3-1-2-4(14)7(15)5(3)6-8(16)10(18)12(20)11(19)9(6)17/h1-2H,19-20H2.
What are the key properties of 3,4,6-trifluoro-5-(2,3,6-trifluorophenyl)benzene-1,2-diamine?
3,4,6-trifluoro-5-(2,3,6-trifluorophenyl)benzene-1,2-diamine has a molecular weight of 292.18 g/mol, XLogP of 3.35, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6-trifluoro-5-(2,3,6-trifluorophenyl)benzene-1,2-diamine is sourced from PubChem (CID 141297507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).