4-bromo-5-fluoro-1-N-(1-methylcyclohexyl)benzene-1,2-diamine

C13H18BrFN2 — CID 66110738

IUPAC4-bromo-5-fluoro-1-N-(1-methylcyclohexyl)benzene-1,2-diamine
SMILESCC1(Nc2cc(F)c(Br)cc2N)CCCCC1
InChIInChI=1S/C13H18BrFN2/c1-13(5-3-2-4-6-13)17-12-8-10(15)9(14)7-11(12)16/h7-8,17H,2-6,16H2,1H3
InChIKeyMGPOHIZEACTNMG-UHFFFAOYSA-N
MW301.20 g/mol
LogP4.31
Rot. Bonds2

About 4-bromo-5-fluoro-1-N-(1-methylcyclohexyl)benzene-1,2-diamine

4-bromo-5-fluoro-1-N-(1-methylcyclohexyl)benzene-1,2-diamine (PubChem CID 66110738) has the molecular formula C13H18BrFN2 and a molecular weight of 301.20 g/mol. Its IUPAC name is 4-bromo-5-fluoro-1-N-(1-methylcyclohexyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-5-fluoro-1-N-(1-methylcyclohexyl)benzene-1,2-diamine
PubChem CID66110738
Molecular FormulaC13H18BrFN2
Molecular Weight301.20 g/mol
Exact Mass300.06
IUPAC Name4-bromo-5-fluoro-1-N-(1-methylcyclohexyl)benzene-1,2-diamine
SMILESCC1(Nc2cc(F)c(Br)cc2N)CCCCC1
InChIInChI=1S/C13H18BrFN2/c1-13(5-3-2-4-6-13)17-12-8-10(15)9(14)7-11(12)16/h7-8,17H,2-6,16H2,1H3
InChIKeyMGPOHIZEACTNMG-UHFFFAOYSA-N
XLogP4.31
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 ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-1-N-(1-methylcyclohexyl)benzene-1,2-diamine?
The IUPAC name of 4-bromo-5-fluoro-1-N-(1-methylcyclohexyl)benzene-1,2-diamine (CID 66110738) is 4-bromo-5-fluoro-1-N-(1-methylcyclohexyl)benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-5-fluoro-1-N-(1-methylcyclohexyl)benzene-1,2-diamine?
The canonical SMILES for 4-bromo-5-fluoro-1-N-(1-methylcyclohexyl)benzene-1,2-diamine is CC1(Nc2cc(F)c(Br)cc2N)CCCCC1.
What is the InChIKey of 4-bromo-5-fluoro-1-N-(1-methylcyclohexyl)benzene-1,2-diamine?
The InChIKey is MGPOHIZEACTNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2/c1-13(5-3-2-4-6-13)17-12-8-10(15)9(14)7-11(12)16/h7-8,17H,2-6,16H2,1H3.
What are the key properties of 4-bromo-5-fluoro-1-N-(1-methylcyclohexyl)benzene-1,2-diamine?
4-bromo-5-fluoro-1-N-(1-methylcyclohexyl)benzene-1,2-diamine has a molecular weight of 301.20 g/mol, XLogP of 4.31, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-1-N-(1-methylcyclohexyl)benzene-1,2-diamine is sourced from PubChem (CID 66110738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).