4-bromo-1-N-[(2,4-difluorophenyl)methyl]benzene-1,2-diamine

C13H11BrF2N2 — CID 62227743

IUPAC4-bromo-1-N-[(2,4-difluorophenyl)methyl]benzene-1,2-diamine
SMILESNc1cc(Br)ccc1NCc1ccc(F)cc1F
InChIInChI=1S/C13H11BrF2N2/c14-9-2-4-13(12(17)5-9)18-7-8-1-3-10(15)6-11(8)16/h1-6,18H,7,17H2
InChIKeyPYHPMXHMGVENCN-UHFFFAOYSA-N
MW313.15 g/mol
LogP3.92
Rot. Bonds3

About 4-bromo-1-N-[(2,4-difluorophenyl)methyl]benzene-1,2-diamine

4-bromo-1-N-[(2,4-difluorophenyl)methyl]benzene-1,2-diamine (PubChem CID 62227743) has the molecular formula C13H11BrF2N2 and a molecular weight of 313.15 g/mol. Its IUPAC name is 4-bromo-1-N-[(2,4-difluorophenyl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N-[(2,4-difluorophenyl)methyl]benzene-1,2-diamine
PubChem CID62227743
Molecular FormulaC13H11BrF2N2
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC Name4-bromo-1-N-[(2,4-difluorophenyl)methyl]benzene-1,2-diamine
SMILESNc1cc(Br)ccc1NCc1ccc(F)cc1F
InChIInChI=1S/C13H11BrF2N2/c14-9-2-4-13(12(17)5-9)18-7-8-1-3-10(15)6-11(8)16/h1-6,18H,7,17H2
InChIKeyPYHPMXHMGVENCN-UHFFFAOYSA-N
XLogP3.92
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 53.92
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-chloro-1-N-[(2,4-difluorophenyl)methyl]benzene-1,4-diamine
CID 62222059
N-[(4-bromo-2-fluorophenyl)methyl]-2-ethoxy-4-fluoroaniline
CID 43730106
1-N-[(2,4-difluorophenyl)methyl]-4-fluoro-5-methoxybenzene-1,2-diamine
CID 63597669
4-bromo-N-[(4-chloro-2-fluorophenyl)methyl]-2-fluoroaniline
CID 114841331
2,4,6-tribromo-N-[(2,4-difluorophenyl)methyl]aniline
CID 28991921
N-[(4-bromo-2-chlorophenyl)methyl]-2-chloro-4-fluoroaniline
CID 113470951
N-[(4-bromo-2-fluorophenyl)methyl]-2,4-dichloroaniline
CID 43242981
2-bromo-N-[(2,4-difluorophenyl)methyl]-4-(trifluoromethyl)aniline
CID 115511648
N-[(2,4-difluorophenyl)methyl]-2,3,5-trifluoroaniline
CID 55118690
2,4-dibromo-N-[(2-chloro-4-fluorophenyl)methyl]aniline
CID 63492584
4-fluoro-1-N-[(2,4,5-trimethylphenyl)methyl]benzene-1,2-diamine
CID 115124810
4-amino-3-[(2,4-difluorophenyl)methylamino]benzamide
CID 63356572

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-N-[(2,4-difluorophenyl)methyl]benzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N-[(2,4-difluorophenyl)methyl]benzene-1,2-diamine (CID 62227743) is 4-bromo-1-N-[(2,4-difluorophenyl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N-[(2,4-difluorophenyl)methyl]benzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N-[(2,4-difluorophenyl)methyl]benzene-1,2-diamine is Nc1cc(Br)ccc1NCc1ccc(F)cc1F.
What is the InChIKey of 4-bromo-1-N-[(2,4-difluorophenyl)methyl]benzene-1,2-diamine?
The InChIKey is PYHPMXHMGVENCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF2N2/c14-9-2-4-13(12(17)5-9)18-7-8-1-3-10(15)6-11(8)16/h1-6,18H,7,17H2.
What are the key properties of 4-bromo-1-N-[(2,4-difluorophenyl)methyl]benzene-1,2-diamine?
4-bromo-1-N-[(2,4-difluorophenyl)methyl]benzene-1,2-diamine has a molecular weight of 313.15 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-N-[(2,4-difluorophenyl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 62227743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).