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

C12H8F4N2 — CID 62814503

IUPAC5-fluoro-3-N-(2,4,5-trifluorophenyl)benzene-1,3-diamine
SMILESNc1cc(F)cc(Nc2cc(F)c(F)cc2F)c1
InChIInChI=1S/C12H8F4N2/c13-6-1-7(17)3-8(2-6)18-12-5-10(15)9(14)4-11(12)16/h1-5,18H,17H2
InChIKeyHNGOJEFNSJYLRP-UHFFFAOYSA-N
MW256.20 g/mol
LogP3.57
Rot. Bonds2

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

5-fluoro-3-N-(2,4,5-trifluorophenyl)benzene-1,3-diamine (PubChem CID 62814503) has the molecular formula C12H8F4N2 and a molecular weight of 256.20 g/mol. Its IUPAC name is 5-fluoro-3-N-(2,4,5-trifluorophenyl)benzene-1,3-diamine.

Molecular Properties

Compound Name5-fluoro-3-N-(2,4,5-trifluorophenyl)benzene-1,3-diamine
PubChem CID62814503
Molecular FormulaC12H8F4N2
Molecular Weight256.20 g/mol
Exact Mass256.06
IUPAC Name5-fluoro-3-N-(2,4,5-trifluorophenyl)benzene-1,3-diamine
SMILESNc1cc(F)cc(Nc2cc(F)c(F)cc2F)c1
InChIInChI=1S/C12H8F4N2/c13-6-1-7(17)3-8(2-6)18-12-5-10(15)9(14)4-11(12)16/h1-5,18H,17H2
InChIKeyHNGOJEFNSJYLRP-UHFFFAOYSA-N
XLogP3.57
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.20
LogP ≤ 53.57
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-N-(4-bromo-2,5-difluorophenyl)-5-fluorobenzene-1,3-diamine
CID 107608961
3-N-(2-bromo-4-chlorophenyl)-5-fluorobenzene-1,3-diamine
CID 81262109
3-N-(2-bromo-4-fluorophenyl)-5-fluorobenzene-1,3-diamine
CID 60877088
3-N-(2,5-dibromophenyl)-5-fluorobenzene-1,3-diamine
CID 54955676
3-N-(4-bromo-2,6-difluorophenyl)-5-fluorobenzene-1,3-diamine
CID 65469461
2-methyl-4-N-(2,4,5-trifluorophenyl)benzene-1,4-diamine
CID 62816588
5-(3-amino-5-fluoroanilino)-2-fluorobenzonitrile
CID 55057774
3-N-(2-fluoro-4-methylphenyl)-5-methylbenzene-1,3-diamine
CID 112647070
1-N-(3,5-dimethylphenyl)-3,5-difluorobenzene-1,2-diamine
CID 115506548
1-(3-amino-5-fluorophenyl)-3-(2,4-difluorophenyl)urea
CID 107334345
4-chloro-1-N-(3-chloro-5-fluorophenyl)-5-fluorobenzene-1,2-diamine
CID 107363679
2-(trifluoromethyl)-4-N-(2,4,5-trifluorophenyl)benzene-1,4-diamine
CID 62816929

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-N-(2,4,5-trifluorophenyl)benzene-1,3-diamine?
The IUPAC name of 5-fluoro-3-N-(2,4,5-trifluorophenyl)benzene-1,3-diamine (CID 62814503) is 5-fluoro-3-N-(2,4,5-trifluorophenyl)benzene-1,3-diamine.
What is the SMILES notation for 5-fluoro-3-N-(2,4,5-trifluorophenyl)benzene-1,3-diamine?
The canonical SMILES for 5-fluoro-3-N-(2,4,5-trifluorophenyl)benzene-1,3-diamine is Nc1cc(F)cc(Nc2cc(F)c(F)cc2F)c1.
What is the InChIKey of 5-fluoro-3-N-(2,4,5-trifluorophenyl)benzene-1,3-diamine?
The InChIKey is HNGOJEFNSJYLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F4N2/c13-6-1-7(17)3-8(2-6)18-12-5-10(15)9(14)4-11(12)16/h1-5,18H,17H2.
What are the key properties of 5-fluoro-3-N-(2,4,5-trifluorophenyl)benzene-1,3-diamine?
5-fluoro-3-N-(2,4,5-trifluorophenyl)benzene-1,3-diamine has a molecular weight of 256.20 g/mol, XLogP of 3.57, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-N-(2,4,5-trifluorophenyl)benzene-1,3-diamine is sourced from PubChem (CID 62814503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).