2-N-[(5-bromo-2-fluorophenyl)methyl]-3-fluoro-2-N-methylbenzene-1,2-diamine

C14H13BrF2N2 — CID 115125806

IUPAC2-N-[(5-bromo-2-fluorophenyl)methyl]-3-fluoro-2-N-methylbenzene-1,2-diamine
SMILESCN(Cc1cc(Br)ccc1F)c1c(N)cccc1F
InChIInChI=1S/C14H13BrF2N2/c1-19(14-12(17)3-2-4-13(14)18)8-9-7-10(15)5-6-11(9)16/h2-7H,8,18H2,1H3
InChIKeyYTKHTOFUKKOEST-UHFFFAOYSA-N
MW327.17 g/mol
LogP3.95
Rot. Bonds3

About 2-N-[(5-bromo-2-fluorophenyl)methyl]-3-fluoro-2-N-methylbenzene-1,2-diamine

2-N-[(5-bromo-2-fluorophenyl)methyl]-3-fluoro-2-N-methylbenzene-1,2-diamine (PubChem CID 115125806) has the molecular formula C14H13BrF2N2 and a molecular weight of 327.17 g/mol. Its IUPAC name is 2-N-[(5-bromo-2-fluorophenyl)methyl]-3-fluoro-2-N-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[(5-bromo-2-fluorophenyl)methyl]-3-fluoro-2-N-methylbenzene-1,2-diamine
PubChem CID115125806
Molecular FormulaC14H13BrF2N2
Molecular Weight327.17 g/mol
Exact Mass326.02
IUPAC Name2-N-[(5-bromo-2-fluorophenyl)methyl]-3-fluoro-2-N-methylbenzene-1,2-diamine
SMILESCN(Cc1cc(Br)ccc1F)c1c(N)cccc1F
InChIInChI=1S/C14H13BrF2N2/c1-19(14-12(17)3-2-4-13(14)18)8-9-7-10(15)5-6-11(9)16/h2-7H,8,18H2,1H3
InChIKeyYTKHTOFUKKOEST-UHFFFAOYSA-N
XLogP3.95
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-N-[(5-bromo-2-fluorophenyl)methyl]-2-N,6-dimethylpyridine-2,5-diamine
CID 115147720
3-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]aniline
CID 43457980
1-(5-bromo-2-fluorophenyl)-3-(2,6-difluorophenyl)propan-2-amine
CID 115839093
3-fluoro-2-N-methyl-2-N-prop-2-ynylbenzene-1,2-diamine
CID 130949216
[4-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]phenyl]methanamine
CID 115213240
1-(5-bromo-2-fluorophenyl)-3-(2,3-difluorophenyl)propan-2-amine
CID 115839557
2-[[(5-bromo-2-fluorophenyl)methylamino]methyl]aniline
CID 66418834
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylpropanamide;hydrochloride
CID 119312630
3-amino-1-[(5-bromo-2-fluorophenyl)methyl]pyridin-2-one
CID 55035567
4-bromo-2-ethyl-1-fluorobenzene
CID 22641025
2-N-[(2-bromophenyl)methyl]-2-N,3-dimethylbenzene-1,2-diamine
CID 113333707
5-bromo-N-[(2-fluorophenyl)methyl]-N-methyl-2-[1-(methylamino)ethyl]aniline
CID 82954421

Frequently Asked Questions

What is the IUPAC name of 2-N-[(5-bromo-2-fluorophenyl)methyl]-3-fluoro-2-N-methylbenzene-1,2-diamine?
The IUPAC name of 2-N-[(5-bromo-2-fluorophenyl)methyl]-3-fluoro-2-N-methylbenzene-1,2-diamine (CID 115125806) is 2-N-[(5-bromo-2-fluorophenyl)methyl]-3-fluoro-2-N-methylbenzene-1,2-diamine.
What is the SMILES notation for 2-N-[(5-bromo-2-fluorophenyl)methyl]-3-fluoro-2-N-methylbenzene-1,2-diamine?
The canonical SMILES for 2-N-[(5-bromo-2-fluorophenyl)methyl]-3-fluoro-2-N-methylbenzene-1,2-diamine is CN(Cc1cc(Br)ccc1F)c1c(N)cccc1F.
What is the InChIKey of 2-N-[(5-bromo-2-fluorophenyl)methyl]-3-fluoro-2-N-methylbenzene-1,2-diamine?
The InChIKey is YTKHTOFUKKOEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF2N2/c1-19(14-12(17)3-2-4-13(14)18)8-9-7-10(15)5-6-11(9)16/h2-7H,8,18H2,1H3.
What are the key properties of 2-N-[(5-bromo-2-fluorophenyl)methyl]-3-fluoro-2-N-methylbenzene-1,2-diamine?
2-N-[(5-bromo-2-fluorophenyl)methyl]-3-fluoro-2-N-methylbenzene-1,2-diamine has a molecular weight of 327.17 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(5-bromo-2-fluorophenyl)methyl]-3-fluoro-2-N-methylbenzene-1,2-diamine is sourced from PubChem (CID 115125806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).