2-N-(4-bromo-2-methylphenyl)-3,4-difluorobenzene-1,2-diamine

C13H11BrF2N2 — CID 62533328

IUPAC2-N-(4-bromo-2-methylphenyl)-3,4-difluorobenzene-1,2-diamine
SMILESCc1cc(Br)ccc1Nc1c(N)ccc(F)c1F
InChIInChI=1S/C13H11BrF2N2/c1-7-6-8(14)2-5-11(7)18-13-10(17)4-3-9(15)12(13)16/h2-6,18H,17H2,1H3
InChIKeyVIPOKRDRCRFTPR-UHFFFAOYSA-N
MW313.15 g/mol
LogP4.36
Rot. Bonds2

About 2-N-(4-bromo-2-methylphenyl)-3,4-difluorobenzene-1,2-diamine

2-N-(4-bromo-2-methylphenyl)-3,4-difluorobenzene-1,2-diamine (PubChem CID 62533328) has the molecular formula C13H11BrF2N2 and a molecular weight of 313.15 g/mol. Its IUPAC name is 2-N-(4-bromo-2-methylphenyl)-3,4-difluorobenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-(4-bromo-2-methylphenyl)-3,4-difluorobenzene-1,2-diamine
PubChem CID62533328
Molecular FormulaC13H11BrF2N2
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC Name2-N-(4-bromo-2-methylphenyl)-3,4-difluorobenzene-1,2-diamine
SMILESCc1cc(Br)ccc1Nc1c(N)ccc(F)c1F
InChIInChI=1S/C13H11BrF2N2/c1-7-6-8(14)2-5-11(7)18-13-10(17)4-3-9(15)12(13)16/h2-6,18H,17H2,1H3
InChIKeyVIPOKRDRCRFTPR-UHFFFAOYSA-N
XLogP4.36
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 54.36
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-(4-bromo-2-methylphenyl)-4-chlorobenzene-1,2-diamine
CID 29066657
2-N-(4-bromo-2-fluorophenyl)-3-methylbenzene-1,2-diamine
CID 115549996
1-N-(4-bromo-2-methylphenyl)-4-chloro-5-fluorobenzene-1,2-diamine
CID 66077776
4-bromo-1-N-(4-bromo-2,6-dimethylphenyl)benzene-1,2-diamine
CID 65467148
3,4-difluoro-2-N-(2-fluoro-4-iodophenyl)benzene-1,2-diamine
CID 59386306
4-bromo-1-N-(4-fluoro-2-methylphenyl)benzene-1,2-diamine
CID 29067383
azane;4-bromo-2-methylaniline
CID 175038668
8-N-(4-bromo-2-methylphenyl)-7-fluoroquinoline-5,8-diamine
CID 83163885
4-(4-bromo-2-methylanilino)-3,5-difluorobenzonitrile
CID 81283533
2-(4-bromo-2-methylanilino)-3,4-difluoro-N-(pyridin-4-ylmethyl)benzamide
CID 22225998
2-N-(4-bromo-2-methylphenyl)benzene-1,2-diamine
CID 18404976
4-bromo-2-N-(2,4-dimethylphenyl)benzene-1,2-diamine
CID 65343203

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-bromo-2-methylphenyl)-3,4-difluorobenzene-1,2-diamine?
The IUPAC name of 2-N-(4-bromo-2-methylphenyl)-3,4-difluorobenzene-1,2-diamine (CID 62533328) is 2-N-(4-bromo-2-methylphenyl)-3,4-difluorobenzene-1,2-diamine.
What is the SMILES notation for 2-N-(4-bromo-2-methylphenyl)-3,4-difluorobenzene-1,2-diamine?
The canonical SMILES for 2-N-(4-bromo-2-methylphenyl)-3,4-difluorobenzene-1,2-diamine is Cc1cc(Br)ccc1Nc1c(N)ccc(F)c1F.
What is the InChIKey of 2-N-(4-bromo-2-methylphenyl)-3,4-difluorobenzene-1,2-diamine?
The InChIKey is VIPOKRDRCRFTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF2N2/c1-7-6-8(14)2-5-11(7)18-13-10(17)4-3-9(15)12(13)16/h2-6,18H,17H2,1H3.
What are the key properties of 2-N-(4-bromo-2-methylphenyl)-3,4-difluorobenzene-1,2-diamine?
2-N-(4-bromo-2-methylphenyl)-3,4-difluorobenzene-1,2-diamine has a molecular weight of 313.15 g/mol, XLogP of 4.36, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-bromo-2-methylphenyl)-3,4-difluorobenzene-1,2-diamine is sourced from PubChem (CID 62533328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).