4-bromo-5-fluoro-2-N-[(3-methylcyclopentyl)methyl]benzene-1,2-diamine

C13H18BrFN2 — CID 107411269

IUPAC4-bromo-5-fluoro-2-N-[(3-methylcyclopentyl)methyl]benzene-1,2-diamine
SMILESCC1CCC(CNc2cc(Br)c(F)cc2N)C1
InChIInChI=1S/C13H18BrFN2/c1-8-2-3-9(4-8)7-17-13-5-10(14)11(15)6-12(13)16/h5-6,8-9,17H,2-4,7,16H2,1H3
InChIKeyBVSRTCRMXHQCDL-UHFFFAOYSA-N
MW301.20 g/mol
LogP4.02
Rot. Bonds3

About 4-bromo-5-fluoro-2-N-[(3-methylcyclopentyl)methyl]benzene-1,2-diamine

4-bromo-5-fluoro-2-N-[(3-methylcyclopentyl)methyl]benzene-1,2-diamine (PubChem CID 107411269) has the molecular formula C13H18BrFN2 and a molecular weight of 301.20 g/mol. Its IUPAC name is 4-bromo-5-fluoro-2-N-[(3-methylcyclopentyl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-5-fluoro-2-N-[(3-methylcyclopentyl)methyl]benzene-1,2-diamine
PubChem CID107411269
Molecular FormulaC13H18BrFN2
Molecular Weight301.20 g/mol
Exact Mass300.06
IUPAC Name4-bromo-5-fluoro-2-N-[(3-methylcyclopentyl)methyl]benzene-1,2-diamine
SMILESCC1CCC(CNc2cc(Br)c(F)cc2N)C1
InChIInChI=1S/C13H18BrFN2/c1-8-2-3-9(4-8)7-17-13-5-10(14)11(15)6-12(13)16/h5-6,8-9,17H,2-4,7,16H2,1H3
InChIKeyBVSRTCRMXHQCDL-UHFFFAOYSA-N
XLogP4.02
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.20
LogP ≤ 54.02
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-bromo-5-fluoro-2-N-[(4-methylcyclohexyl)methyl]benzene-1,2-diamine
CID 116735930
1-[(2-amino-5-bromo-4-fluoroanilino)methyl]-4-methylcyclohexan-1-ol
CID 116736031
4-bromo-5-fluoro-2-N-(3-methylcyclobutyl)benzene-1,2-diamine
CID 116736273
4-bromo-5-fluoro-2-N-(thian-2-ylmethyl)benzene-1,2-diamine
CID 116736139
4-bromo-5-fluoro-N-[(4-methylcyclohexyl)methyl]-2-nitroaniline
CID 66110279
5-bromo-N-(cyclobutylmethyl)-4-fluoro-2-methylaniline
CID 107591726
4-[(2-amino-4-fluoro-5-methylanilino)methyl]cyclohexan-1-ol
CID 106120184
2-methyl-5-N-[(3-methylcyclopentyl)methyl]-1,3-benzothiazole-5,6-diamine
CID 107411223
6-amino-7-[(3-methylcyclopentyl)methylamino]-3,4-dihydro-1H-quinolin-2-one
CID 107411249
5-methyl-3-N-[(3-methylcyclopentyl)methyl]benzene-1,3-diamine
CID 107411178
2-fluoro-6-[(3-methylcyclopentyl)methylamino]benzenecarbothioamide
CID 107413430
4-bromo-5-fluoro-2-N-(2-methylcyclopentyl)benzene-1,2-diamine
CID 116735934

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-2-N-[(3-methylcyclopentyl)methyl]benzene-1,2-diamine?
The IUPAC name of 4-bromo-5-fluoro-2-N-[(3-methylcyclopentyl)methyl]benzene-1,2-diamine (CID 107411269) is 4-bromo-5-fluoro-2-N-[(3-methylcyclopentyl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-5-fluoro-2-N-[(3-methylcyclopentyl)methyl]benzene-1,2-diamine?
The canonical SMILES for 4-bromo-5-fluoro-2-N-[(3-methylcyclopentyl)methyl]benzene-1,2-diamine is CC1CCC(CNc2cc(Br)c(F)cc2N)C1.
What is the InChIKey of 4-bromo-5-fluoro-2-N-[(3-methylcyclopentyl)methyl]benzene-1,2-diamine?
The InChIKey is BVSRTCRMXHQCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2/c1-8-2-3-9(4-8)7-17-13-5-10(14)11(15)6-12(13)16/h5-6,8-9,17H,2-4,7,16H2,1H3.
What are the key properties of 4-bromo-5-fluoro-2-N-[(3-methylcyclopentyl)methyl]benzene-1,2-diamine?
4-bromo-5-fluoro-2-N-[(3-methylcyclopentyl)methyl]benzene-1,2-diamine has a molecular weight of 301.20 g/mol, XLogP of 4.02, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-2-N-[(3-methylcyclopentyl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 107411269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).