4-N-[2-(5-bromo-2-fluorophenyl)ethyl]-4-N-methylcyclohexane-1,4-diamine

C15H22BrFN2 — CID 115149914

IUPAC4-N-[2-(5-bromo-2-fluorophenyl)ethyl]-4-N-methylcyclohexane-1,4-diamine
SMILESCN(CCc1cc(Br)ccc1F)C1CCC(N)CC1
InChIInChI=1S/C15H22BrFN2/c1-19(14-5-3-13(18)4-6-14)9-8-11-10-12(16)2-7-15(11)17/h2,7,10,13-14H,3-6,8-9,18H2,1H3
InChIKeySUJSHBKAZIAXRK-UHFFFAOYSA-N
MW329.26 g/mol
LogP3.33
Rot. Bonds4

About 4-N-[2-(5-bromo-2-fluorophenyl)ethyl]-4-N-methylcyclohexane-1,4-diamine

4-N-[2-(5-bromo-2-fluorophenyl)ethyl]-4-N-methylcyclohexane-1,4-diamine (PubChem CID 115149914) has the molecular formula C15H22BrFN2 and a molecular weight of 329.26 g/mol. Its IUPAC name is 4-N-[2-(5-bromo-2-fluorophenyl)ethyl]-4-N-methylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[2-(5-bromo-2-fluorophenyl)ethyl]-4-N-methylcyclohexane-1,4-diamine
PubChem CID115149914
Molecular FormulaC15H22BrFN2
Molecular Weight329.26 g/mol
Exact Mass328.10
IUPAC Name4-N-[2-(5-bromo-2-fluorophenyl)ethyl]-4-N-methylcyclohexane-1,4-diamine
SMILESCN(CCc1cc(Br)ccc1F)C1CCC(N)CC1
InChIInChI=1S/C15H22BrFN2/c1-19(14-5-3-13(18)4-6-14)9-8-11-10-12(16)2-7-15(11)17/h2,7,10,13-14H,3-6,8-9,18H2,1H3
InChIKeySUJSHBKAZIAXRK-UHFFFAOYSA-N
XLogP3.33
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-N-[2-(2-fluorophenyl)ethyl]-4-N-methylcyclohexane-1,4-diamine
CID 115149918
4-[2-(2,5-difluorophenyl)ethyl-methylamino]cyclohexan-1-ol
CID 115149605
2-(5-bromo-2-fluorophenyl)-N-ethyl-N-methylethanamine
CID 115259643
2-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]acetaldehyde
CID 115223440
4-[(5-bromo-2-fluorophenyl)methyl-methylamino]cyclohexan-1-one
CID 79119859
3-N-[2-(5-bromo-2-fluorophenyl)ethyl]-3-N,3-dimethylbutane-1,3-diamine
CID 115135034
N-[2-(5-bromo-2-fluorophenyl)ethyl]-N-methylacetamide
CID 115191354
2-(5-bromo-2-fluorophenyl)ethyl-methylcarbamic acid
CID 115171319
1-amino-N-[2-(5-bromo-2-fluorophenyl)ethyl]-N-methylcyclopropane-1-carboxamide
CID 115190032
3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]propanoic acid
CID 115005644
3-[[2-(5-bromo-2-fluorophenyl)ethylamino]methyl]cyclobutan-1-amine
CID 115214310
2-N-[2-(5-bromo-2-fluorophenyl)ethyl]-1-N,2-N,2-trimethylpropane-1,2-diamine
CID 115133025

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(5-bromo-2-fluorophenyl)ethyl]-4-N-methylcyclohexane-1,4-diamine?
The IUPAC name of 4-N-[2-(5-bromo-2-fluorophenyl)ethyl]-4-N-methylcyclohexane-1,4-diamine (CID 115149914) is 4-N-[2-(5-bromo-2-fluorophenyl)ethyl]-4-N-methylcyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[2-(5-bromo-2-fluorophenyl)ethyl]-4-N-methylcyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[2-(5-bromo-2-fluorophenyl)ethyl]-4-N-methylcyclohexane-1,4-diamine is CN(CCc1cc(Br)ccc1F)C1CCC(N)CC1.
What is the InChIKey of 4-N-[2-(5-bromo-2-fluorophenyl)ethyl]-4-N-methylcyclohexane-1,4-diamine?
The InChIKey is SUJSHBKAZIAXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrFN2/c1-19(14-5-3-13(18)4-6-14)9-8-11-10-12(16)2-7-15(11)17/h2,7,10,13-14H,3-6,8-9,18H2,1H3.
What are the key properties of 4-N-[2-(5-bromo-2-fluorophenyl)ethyl]-4-N-methylcyclohexane-1,4-diamine?
4-N-[2-(5-bromo-2-fluorophenyl)ethyl]-4-N-methylcyclohexane-1,4-diamine has a molecular weight of 329.26 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(5-bromo-2-fluorophenyl)ethyl]-4-N-methylcyclohexane-1,4-diamine is sourced from PubChem (CID 115149914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).