3,5-difluoro-1-N-[(2-fluorophenyl)methyl]benzene-1,2-diamine

C13H11F3N2 — CID 115506482

IUPAC3,5-difluoro-1-N-[(2-fluorophenyl)methyl]benzene-1,2-diamine
SMILESNc1c(F)cc(F)cc1NCc1ccccc1F
InChIInChI=1S/C13H11F3N2/c14-9-5-11(16)13(17)12(6-9)18-7-8-3-1-2-4-10(8)15/h1-6,18H,7,17H2
InChIKeyKKEJAZMLRXVGCG-UHFFFAOYSA-N
MW252.24 g/mol
LogP3.30
Rot. Bonds3

About 3,5-difluoro-1-N-[(2-fluorophenyl)methyl]benzene-1,2-diamine

3,5-difluoro-1-N-[(2-fluorophenyl)methyl]benzene-1,2-diamine (PubChem CID 115506482) has the molecular formula C13H11F3N2 and a molecular weight of 252.24 g/mol. Its IUPAC name is 3,5-difluoro-1-N-[(2-fluorophenyl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name3,5-difluoro-1-N-[(2-fluorophenyl)methyl]benzene-1,2-diamine
PubChem CID115506482
Molecular FormulaC13H11F3N2
Molecular Weight252.24 g/mol
Exact Mass252.09
IUPAC Name3,5-difluoro-1-N-[(2-fluorophenyl)methyl]benzene-1,2-diamine
SMILESNc1c(F)cc(F)cc1NCc1ccccc1F
InChIInChI=1S/C13H11F3N2/c14-9-5-11(16)13(17)12(6-9)18-7-8-3-1-2-4-10(8)15/h1-6,18H,7,17H2
InChIKeyKKEJAZMLRXVGCG-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

5-fluoro-3-N-[(2-fluorophenyl)methyl]benzene-1,3-diamine
CID 60876320
2-N-[(2-fluorophenyl)methyl]-4,5-dimethylbenzene-1,2-diamine
CID 115126755
4-chloro-5-fluoro-1-N-[(2-fluorophenyl)methyl]benzene-1,2-diamine
CID 66079324
2,3-difluoro-N-[(2-fluorophenyl)methyl]aniline
CID 61075368
3,5-difluoro-1-N-(thiophen-3-ylmethyl)benzene-1,2-diamine
CID 115506987
1-N-[(3-ethylthiophen-2-yl)methyl]-3,5-difluorobenzene-1,2-diamine
CID 113325349
2-chloro-4-N-[(2-fluorophenyl)methyl]pyridine-3,4-diamine
CID 10399928
4-N-[(2-fluorophenyl)methyl]benzene-1,2,4-triamine
CID 106750257
2,3,5-trifluoro-N-(naphthalen-1-ylmethyl)aniline
CID 63476657
N-[(2,4-difluorophenyl)methyl]-2,3,5-trifluoroaniline
CID 55118690
3,5-difluoro-1-N-(3-fluoropropyl)benzene-1,2-diamine
CID 130503893
N-[(2-aminophenyl)methyl]-2,3-difluoroaniline
CID 66419423

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-1-N-[(2-fluorophenyl)methyl]benzene-1,2-diamine?
The IUPAC name of 3,5-difluoro-1-N-[(2-fluorophenyl)methyl]benzene-1,2-diamine (CID 115506482) is 3,5-difluoro-1-N-[(2-fluorophenyl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 3,5-difluoro-1-N-[(2-fluorophenyl)methyl]benzene-1,2-diamine?
The canonical SMILES for 3,5-difluoro-1-N-[(2-fluorophenyl)methyl]benzene-1,2-diamine is Nc1c(F)cc(F)cc1NCc1ccccc1F.
What is the InChIKey of 3,5-difluoro-1-N-[(2-fluorophenyl)methyl]benzene-1,2-diamine?
The InChIKey is KKEJAZMLRXVGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2/c14-9-5-11(16)13(17)12(6-9)18-7-8-3-1-2-4-10(8)15/h1-6,18H,7,17H2.
What are the key properties of 3,5-difluoro-1-N-[(2-fluorophenyl)methyl]benzene-1,2-diamine?
3,5-difluoro-1-N-[(2-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 3,5-difluoro-1-N-[(2-fluorophenyl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 115506482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).