2-N-benzyl-4,5-difluorobenzene-1,2-diamine

C13H12F2N2 — CID 130536602

IUPAC2-N-benzyl-4,5-difluorobenzene-1,2-diamine
SMILESNc1cc(F)c(F)cc1NCc1ccccc1
InChIInChI=1S/C13H12F2N2/c14-10-6-12(16)13(7-11(10)15)17-8-9-4-2-1-3-5-9/h1-7,17H,8,16H2
InChIKeyBIWHQPKNINGIFJ-UHFFFAOYSA-N
MW234.25 g/mol
LogP3.16
Rot. Bonds3

About 2-N-benzyl-4,5-difluorobenzene-1,2-diamine

2-N-benzyl-4,5-difluorobenzene-1,2-diamine (PubChem CID 130536602) has the molecular formula C13H12F2N2 and a molecular weight of 234.25 g/mol. Its IUPAC name is 2-N-benzyl-4,5-difluorobenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-benzyl-4,5-difluorobenzene-1,2-diamine
PubChem CID130536602
Molecular FormulaC13H12F2N2
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name2-N-benzyl-4,5-difluorobenzene-1,2-diamine
SMILESNc1cc(F)c(F)cc1NCc1ccccc1
InChIInChI=1S/C13H12F2N2/c14-10-6-12(16)13(7-11(10)15)17-8-9-4-2-1-3-5-9/h1-7,17H,8,16H2
InChIKeyBIWHQPKNINGIFJ-UHFFFAOYSA-N
XLogP3.16
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 53.16
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

1-N-benzyl-4-chloro-5-fluorobenzene-1,2-diamine
CID 66079323
1-N-benzyl-4-fluoro-5-propan-2-yloxybenzene-1,2-diamine
CID 63591848
1-N-benzyl-2-fluoro-5-methoxybenzene-1,4-diamine
CID 107258625
ethyl N-[4-amino-5-(benzylamino)-2-fluorophenyl]carbamate
CID 134112734
2-N-benzyl-4,5-dimethoxybenzene-1,2-diamine
CID 13230181
2-N-[(3,4-difluorophenyl)methyl]-4-fluoro-5-iodobenzene-1,2-diamine
CID 66102255
N-benzyl-2,3-difluoroaniline
CID 21321341
2-N-[(3-bromophenyl)methyl]-4-fluoro-5-iodobenzene-1,2-diamine
CID 66101460
4-chloro-5-fluoro-1-N-[(3-methylphenyl)methyl]benzene-1,2-diamine
CID 66077217
2-N-[(3-bromophenyl)methyl]-4-chloro-5-fluorobenzene-1,2-diamine
CID 114088952
N-benzyl-3,4-difluoroaniline
CID 21321396
3-amino-4-(benzylamino)-N-(2,6-difluorophenyl)benzenesulfonamide
CID 123971129

Frequently Asked Questions

What is the IUPAC name of 2-N-benzyl-4,5-difluorobenzene-1,2-diamine?
The IUPAC name of 2-N-benzyl-4,5-difluorobenzene-1,2-diamine (CID 130536602) is 2-N-benzyl-4,5-difluorobenzene-1,2-diamine.
What is the SMILES notation for 2-N-benzyl-4,5-difluorobenzene-1,2-diamine?
The canonical SMILES for 2-N-benzyl-4,5-difluorobenzene-1,2-diamine is Nc1cc(F)c(F)cc1NCc1ccccc1.
What is the InChIKey of 2-N-benzyl-4,5-difluorobenzene-1,2-diamine?
The InChIKey is BIWHQPKNINGIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2/c14-10-6-12(16)13(7-11(10)15)17-8-9-4-2-1-3-5-9/h1-7,17H,8,16H2.
What are the key properties of 2-N-benzyl-4,5-difluorobenzene-1,2-diamine?
2-N-benzyl-4,5-difluorobenzene-1,2-diamine has a molecular weight of 234.25 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-benzyl-4,5-difluorobenzene-1,2-diamine is sourced from PubChem (CID 130536602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).