4-bromo-2-N-(2,2-dimethylcyclopentyl)-5-fluorobenzene-1,2-diamine

C13H18BrFN2 — CID 116736105

IUPAC4-bromo-2-N-(2,2-dimethylcyclopentyl)-5-fluorobenzene-1,2-diamine
SMILESCC1(C)CCCC1Nc1cc(Br)c(F)cc1N
InChIInChI=1S/C13H18BrFN2/c1-13(2)5-3-4-12(13)17-11-6-8(14)9(15)7-10(11)16/h6-7,12,17H,3-5,16H2,1-2H3
InChIKeyDFUVKEQTWFYPIQ-UHFFFAOYSA-N
MW301.20 g/mol
LogP4.16
Rot. Bonds2

About 4-bromo-2-N-(2,2-dimethylcyclopentyl)-5-fluorobenzene-1,2-diamine

4-bromo-2-N-(2,2-dimethylcyclopentyl)-5-fluorobenzene-1,2-diamine (PubChem CID 116736105) has the molecular formula C13H18BrFN2 and a molecular weight of 301.20 g/mol. Its IUPAC name is 4-bromo-2-N-(2,2-dimethylcyclopentyl)-5-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-2-N-(2,2-dimethylcyclopentyl)-5-fluorobenzene-1,2-diamine
PubChem CID116736105
Molecular FormulaC13H18BrFN2
Molecular Weight301.20 g/mol
Exact Mass300.06
IUPAC Name4-bromo-2-N-(2,2-dimethylcyclopentyl)-5-fluorobenzene-1,2-diamine
SMILESCC1(C)CCCC1Nc1cc(Br)c(F)cc1N
InChIInChI=1S/C13H18BrFN2/c1-13(2)5-3-4-12(13)17-11-6-8(14)9(15)7-10(11)16/h6-7,12,17H,3-5,16H2,1-2H3
InChIKeyDFUVKEQTWFYPIQ-UHFFFAOYSA-N
XLogP4.16
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.20
LogP ≤ 54.16
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

5-bromo-N-(2,2-dimethylcyclohexyl)-2,4-difluoroaniline
CID 102853156
2-N-(2,2-dimethylcyclopentyl)-4-fluoro-5-iodobenzene-1,2-diamine
CID 79861884
4-bromo-2-N-(4,4-dimethylcyclohexyl)-5-fluorobenzene-1,2-diamine
CID 116735998
1-N-(2,2-dimethylcyclohexyl)-4-fluoro-5-methoxybenzene-1,2-diamine
CID 79861652
1-N-(2,2-dimethylcyclohexyl)-4-fluorobenzene-1,2-diamine
CID 79860994
4-bromo-5-fluoro-2-N-(2-methylcyclopentyl)benzene-1,2-diamine
CID 116735934
2-bromo-N-(2,2-dimethylcyclopentyl)-4-methylaniline
CID 79864735
4-N-(2,2-dimethylcyclopentyl)-2-methylbenzene-1,4-diamine
CID 79862138
4-bromo-5-fluoro-2-N-(3-methylcyclobutyl)benzene-1,2-diamine
CID 116736273
7-amino-6-[(2,2-dimethylcyclopentyl)amino]-3,4-dihydro-1H-quinolin-2-one
CID 79861240
N-(2,2-dimethylcyclopentyl)-4-fluoro-2-methylaniline
CID 79864742
5-bromo-4-N-(2,2-dimethylcyclohexyl)pyridine-3,4-diamine
CID 103518309

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-N-(2,2-dimethylcyclopentyl)-5-fluorobenzene-1,2-diamine?
The IUPAC name of 4-bromo-2-N-(2,2-dimethylcyclopentyl)-5-fluorobenzene-1,2-diamine (CID 116736105) is 4-bromo-2-N-(2,2-dimethylcyclopentyl)-5-fluorobenzene-1,2-diamine.
What is the SMILES notation for 4-bromo-2-N-(2,2-dimethylcyclopentyl)-5-fluorobenzene-1,2-diamine?
The canonical SMILES for 4-bromo-2-N-(2,2-dimethylcyclopentyl)-5-fluorobenzene-1,2-diamine is CC1(C)CCCC1Nc1cc(Br)c(F)cc1N.
What is the InChIKey of 4-bromo-2-N-(2,2-dimethylcyclopentyl)-5-fluorobenzene-1,2-diamine?
The InChIKey is DFUVKEQTWFYPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2/c1-13(2)5-3-4-12(13)17-11-6-8(14)9(15)7-10(11)16/h6-7,12,17H,3-5,16H2,1-2H3.
What are the key properties of 4-bromo-2-N-(2,2-dimethylcyclopentyl)-5-fluorobenzene-1,2-diamine?
4-bromo-2-N-(2,2-dimethylcyclopentyl)-5-fluorobenzene-1,2-diamine has a molecular weight of 301.20 g/mol, XLogP of 4.16, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-N-(2,2-dimethylcyclopentyl)-5-fluorobenzene-1,2-diamine is sourced from PubChem (CID 116736105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).