1-N-[(3,4-difluorophenyl)methyl]-4-fluorobenzene-1,2-diamine

C13H11F3N2 — CID 54965616

IUPAC1-N-[(3,4-difluorophenyl)methyl]-4-fluorobenzene-1,2-diamine
SMILESNc1cc(F)ccc1NCc1ccc(F)c(F)c1
InChIInChI=1S/C13H11F3N2/c14-9-2-4-13(12(17)6-9)18-7-8-1-3-10(15)11(16)5-8/h1-6,18H,7,17H2
InChIKeyVWFICMWNCSIBKO-UHFFFAOYSA-N
MW252.24 g/mol
LogP3.30
Rot. Bonds3

About 1-N-[(3,4-difluorophenyl)methyl]-4-fluorobenzene-1,2-diamine

1-N-[(3,4-difluorophenyl)methyl]-4-fluorobenzene-1,2-diamine (PubChem CID 54965616) has the molecular formula C13H11F3N2 and a molecular weight of 252.24 g/mol. Its IUPAC name is 1-N-[(3,4-difluorophenyl)methyl]-4-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[(3,4-difluorophenyl)methyl]-4-fluorobenzene-1,2-diamine
PubChem CID54965616
Molecular FormulaC13H11F3N2
Molecular Weight252.24 g/mol
Exact Mass252.09
IUPAC Name1-N-[(3,4-difluorophenyl)methyl]-4-fluorobenzene-1,2-diamine
SMILESNc1cc(F)ccc1NCc1ccc(F)c(F)c1
InChIInChI=1S/C13H11F3N2/c14-9-2-4-13(12(17)6-9)18-7-8-1-3-10(15)11(16)5-8/h1-6,18H,7,17H2
InChIKeyVWFICMWNCSIBKO-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-[(3,4-difluorophenyl)methyl]-4-fluoro-5-iodobenzene-1,2-diamine
CID 66102255
2-N-[(3,4-difluorophenyl)methyl]-4,5-dimethoxybenzene-1,2-diamine
CID 83004452
2-chloro-4-N-[(3,4-difluorophenyl)methyl]-5-methylbenzene-1,4-diamine
CID 115554741
4-chloro-1-N-[(3,4-dichlorophenyl)methyl]benzene-1,2-diamine
CID 14953004
3-amino-4-[(4-fluorophenyl)methylamino]benzonitrile
CID 43518027
N-[[4-(aminomethyl)phenyl]methyl]-2,5-difluoroaniline
CID 115213122
methyl 2-[(3,4-difluorophenyl)methylamino]-4-fluorobenzoate
CID 43735155
5-N-[(3,4-difluorophenyl)methyl]pyridine-2,5-diamine
CID 54965666
4-fluoro-1-N-[(2,4,5-trimethylphenyl)methyl]benzene-1,2-diamine
CID 115124810
2-N-[(3-fluorophenyl)methyl]benzene-1,2-diamine
CID 28970511
4-chloro-1-N-[(3,4-dimethylphenyl)methyl]benzene-1,2-diamine
CID 115125234
3-amino-4-[(3-chloro-4-fluorophenyl)methylamino]benzenesulfonamide
CID 62537254

Frequently Asked Questions

What is the IUPAC name of 1-N-[(3,4-difluorophenyl)methyl]-4-fluorobenzene-1,2-diamine?
The IUPAC name of 1-N-[(3,4-difluorophenyl)methyl]-4-fluorobenzene-1,2-diamine (CID 54965616) is 1-N-[(3,4-difluorophenyl)methyl]-4-fluorobenzene-1,2-diamine.
What is the SMILES notation for 1-N-[(3,4-difluorophenyl)methyl]-4-fluorobenzene-1,2-diamine?
The canonical SMILES for 1-N-[(3,4-difluorophenyl)methyl]-4-fluorobenzene-1,2-diamine is Nc1cc(F)ccc1NCc1ccc(F)c(F)c1.
What is the InChIKey of 1-N-[(3,4-difluorophenyl)methyl]-4-fluorobenzene-1,2-diamine?
The InChIKey is VWFICMWNCSIBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2/c14-9-2-4-13(12(17)6-9)18-7-8-1-3-10(15)11(16)5-8/h1-6,18H,7,17H2.
What are the key properties of 1-N-[(3,4-difluorophenyl)methyl]-4-fluorobenzene-1,2-diamine?
1-N-[(3,4-difluorophenyl)methyl]-4-fluorobenzene-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 1-N-[(3,4-difluorophenyl)methyl]-4-fluorobenzene-1,2-diamine is sourced from PubChem (CID 54965616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).