1-N-[(2-bromophenyl)methyl]-4-fluoro-5-methylbenzene-1,2-diamine

C14H14BrFN2 — CID 103590055

IUPAC1-N-[(2-bromophenyl)methyl]-4-fluoro-5-methylbenzene-1,2-diamine
SMILESCc1cc(NCc2ccccc2Br)c(N)cc1F
InChIInChI=1S/C14H14BrFN2/c1-9-6-14(13(17)7-12(9)16)18-8-10-4-2-3-5-11(10)15/h2-7,18H,8,17H2,1H3
InChIKeyQNTLXKZWTUPVCK-UHFFFAOYSA-N
MW309.18 g/mol
LogP4.09
Rot. Bonds3

About 1-N-[(2-bromophenyl)methyl]-4-fluoro-5-methylbenzene-1,2-diamine

1-N-[(2-bromophenyl)methyl]-4-fluoro-5-methylbenzene-1,2-diamine (PubChem CID 103590055) has the molecular formula C14H14BrFN2 and a molecular weight of 309.18 g/mol. Its IUPAC name is 1-N-[(2-bromophenyl)methyl]-4-fluoro-5-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[(2-bromophenyl)methyl]-4-fluoro-5-methylbenzene-1,2-diamine
PubChem CID103590055
Molecular FormulaC14H14BrFN2
Molecular Weight309.18 g/mol
Exact Mass308.03
IUPAC Name1-N-[(2-bromophenyl)methyl]-4-fluoro-5-methylbenzene-1,2-diamine
SMILESCc1cc(NCc2ccccc2Br)c(N)cc1F
InChIInChI=1S/C14H14BrFN2/c1-9-6-14(13(17)7-12(9)16)18-8-10-4-2-3-5-11(10)15/h2-7,18H,8,17H2,1H3
InChIKeyQNTLXKZWTUPVCK-UHFFFAOYSA-N
XLogP4.09
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.18
LogP ≤ 54.09
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

4-fluoro-5-methyl-1-N-[[2-(trifluoromethyl)phenyl]methyl]benzene-1,2-diamine
CID 103590333
2-N-[(2-fluorophenyl)methyl]-4,5-dimethylbenzene-1,2-diamine
CID 115126755
N-[(2-aminophenyl)methyl]-2,5-difluoro-4-methylaniline
CID 103584865
4-fluoro-1-N-(furan-2-ylmethyl)-5-methylbenzene-1,2-diamine
CID 103589771
4-chloro-5-fluoro-1-N-[(2-methylphenyl)methyl]benzene-1,2-diamine
CID 66077026
2-(2-amino-4-fluoro-5-methylanilino)ethanesulfonamide
CID 103589964
4-N-[(2-bromophenyl)methyl]-6-(trifluoromethyl)pyridine-3,4-diamine
CID 106747394
N-[(2-bromophenyl)methyl]-4-methylthiophen-3-amine
CID 115751803
N-[(2-bromophenyl)methyl]-1-(3-fluoro-4-methylphenyl)methanamine
CID 60701425
2-[(2-bromophenyl)methylamino]-4,6-dimethylphenol
CID 135038178
4-amino-3-[(2-bromophenyl)methylamino]-N-methylbenzenesulfonamide
CID 82900167
N-[(2-aminophenyl)methyl]-3-bromo-2-methylaniline
CID 107630212

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2-bromophenyl)methyl]-4-fluoro-5-methylbenzene-1,2-diamine?
The IUPAC name of 1-N-[(2-bromophenyl)methyl]-4-fluoro-5-methylbenzene-1,2-diamine (CID 103590055) is 1-N-[(2-bromophenyl)methyl]-4-fluoro-5-methylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-[(2-bromophenyl)methyl]-4-fluoro-5-methylbenzene-1,2-diamine?
The canonical SMILES for 1-N-[(2-bromophenyl)methyl]-4-fluoro-5-methylbenzene-1,2-diamine is Cc1cc(NCc2ccccc2Br)c(N)cc1F.
What is the InChIKey of 1-N-[(2-bromophenyl)methyl]-4-fluoro-5-methylbenzene-1,2-diamine?
The InChIKey is QNTLXKZWTUPVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2/c1-9-6-14(13(17)7-12(9)16)18-8-10-4-2-3-5-11(10)15/h2-7,18H,8,17H2,1H3.
What are the key properties of 1-N-[(2-bromophenyl)methyl]-4-fluoro-5-methylbenzene-1,2-diamine?
1-N-[(2-bromophenyl)methyl]-4-fluoro-5-methylbenzene-1,2-diamine has a molecular weight of 309.18 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2-bromophenyl)methyl]-4-fluoro-5-methylbenzene-1,2-diamine is sourced from PubChem (CID 103590055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).