3,4-difluoro-2-N-[(3-fluorophenyl)methyl]benzene-1,2-diamine

C13H11F3N2 — CID 55086262

IUPAC3,4-difluoro-2-N-[(3-fluorophenyl)methyl]benzene-1,2-diamine
SMILESNc1ccc(F)c(F)c1NCc1cccc(F)c1
InChIInChI=1S/C13H11F3N2/c14-9-3-1-2-8(6-9)7-18-13-11(17)5-4-10(15)12(13)16/h1-6,18H,7,17H2
InChIKeyNDBIKKKDQVZBTK-UHFFFAOYSA-N
MW252.24 g/mol
LogP3.30
Rot. Bonds3

About 3,4-difluoro-2-N-[(3-fluorophenyl)methyl]benzene-1,2-diamine

3,4-difluoro-2-N-[(3-fluorophenyl)methyl]benzene-1,2-diamine (PubChem CID 55086262) has the molecular formula C13H11F3N2 and a molecular weight of 252.24 g/mol. Its IUPAC name is 3,4-difluoro-2-N-[(3-fluorophenyl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name3,4-difluoro-2-N-[(3-fluorophenyl)methyl]benzene-1,2-diamine
PubChem CID55086262
Molecular FormulaC13H11F3N2
Molecular Weight252.24 g/mol
Exact Mass252.09
IUPAC Name3,4-difluoro-2-N-[(3-fluorophenyl)methyl]benzene-1,2-diamine
SMILESNc1ccc(F)c(F)c1NCc1cccc(F)c1
InChIInChI=1S/C13H11F3N2/c14-9-3-1-2-8(6-9)7-18-13-11(17)5-4-10(15)12(13)16/h1-6,18H,7,17H2
InChIKeyNDBIKKKDQVZBTK-UHFFFAOYSA-N
XLogP3.30
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 53.30
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

2-N-[(3-chlorophenyl)methyl]-3,4-difluorobenzene-1,2-diamine
CID 62533701
3,4-difluoro-2-N-[(3-methoxyphenyl)methyl]benzene-1,2-diamine
CID 62533179
2-N-[(3-chloro-4-fluorophenyl)methyl]-3,4-difluorobenzene-1,2-diamine
CID 62533702
2-N-(1,3-benzodioxol-5-ylmethyl)-3,4-difluorobenzene-1,2-diamine
CID 62906485
2-N-[(3-fluorophenyl)methyl]benzene-1,2-diamine
CID 28970511
3,4-difluoro-2-N-[(2-methoxy-4-pyridinyl)methyl]benzene-1,2-diamine
CID 62991499
3,4-difluoro-2-N-[(4-methoxyphenyl)methyl]benzene-1,2-diamine
CID 62533324
3,4-difluoro-2-N-(2H-tetrazol-5-ylmethyl)benzene-1,2-diamine
CID 62533697
3-fluoro-2-N-[(3-methylphenyl)methyl]benzene-1,2-diamine
CID 115125763
3,4-difluoro-2-N-[2-(3-methoxyphenyl)ethyl]benzene-1,2-diamine
CID 107845304
3-chloro-2-fluoro-N-[(3-fluorophenyl)methyl]aniline
CID 28879731
2-N-[(3-chlorophenyl)methyl]-4-fluorobenzene-1,2-diamine
CID 55086539

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-2-N-[(3-fluorophenyl)methyl]benzene-1,2-diamine?
The IUPAC name of 3,4-difluoro-2-N-[(3-fluorophenyl)methyl]benzene-1,2-diamine (CID 55086262) is 3,4-difluoro-2-N-[(3-fluorophenyl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 3,4-difluoro-2-N-[(3-fluorophenyl)methyl]benzene-1,2-diamine?
The canonical SMILES for 3,4-difluoro-2-N-[(3-fluorophenyl)methyl]benzene-1,2-diamine is Nc1ccc(F)c(F)c1NCc1cccc(F)c1.
What is the InChIKey of 3,4-difluoro-2-N-[(3-fluorophenyl)methyl]benzene-1,2-diamine?
The InChIKey is NDBIKKKDQVZBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2/c14-9-3-1-2-8(6-9)7-18-13-11(17)5-4-10(15)12(13)16/h1-6,18H,7,17H2.
What are the key properties of 3,4-difluoro-2-N-[(3-fluorophenyl)methyl]benzene-1,2-diamine?
3,4-difluoro-2-N-[(3-fluorophenyl)methyl]benzene-1,2-diamine has a molecular weight of 252.24 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-2-N-[(3-fluorophenyl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 55086262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).