N-[(2-bromo-5-fluorophenyl)methyl]-3,4-dimethylcyclohexan-1-amine

C15H21BrFN — CID 64746999

IUPACN-[(2-bromo-5-fluorophenyl)methyl]-3,4-dimethylcyclohexan-1-amine
SMILESCC1CCC(NCc2cc(F)ccc2Br)CC1C
InChIInChI=1S/C15H21BrFN/c1-10-3-5-14(7-11(10)2)18-9-12-8-13(17)4-6-15(12)16/h4,6,8,10-11,14,18H,3,5,7,9H2,1-2H3
InChIKeyTVFQNTYMULOSKZ-UHFFFAOYSA-N
MW314.24 g/mol
LogP4.50
Rot. Bonds3

About N-[(2-bromo-5-fluorophenyl)methyl]-3,4-dimethylcyclohexan-1-amine

N-[(2-bromo-5-fluorophenyl)methyl]-3,4-dimethylcyclohexan-1-amine (PubChem CID 64746999) has the molecular formula C15H21BrFN and a molecular weight of 314.24 g/mol. Its IUPAC name is N-[(2-bromo-5-fluorophenyl)methyl]-3,4-dimethylcyclohexan-1-amine.

Molecular Properties

Compound NameN-[(2-bromo-5-fluorophenyl)methyl]-3,4-dimethylcyclohexan-1-amine
PubChem CID64746999
Molecular FormulaC15H21BrFN
Molecular Weight314.24 g/mol
Exact Mass313.08
IUPAC NameN-[(2-bromo-5-fluorophenyl)methyl]-3,4-dimethylcyclohexan-1-amine
SMILESCC1CCC(NCc2cc(F)ccc2Br)CC1C
InChIInChI=1S/C15H21BrFN/c1-10-3-5-14(7-11(10)2)18-9-12-8-13(17)4-6-15(12)16/h4,6,8,10-11,14,18H,3,5,7,9H2,1-2H3
InChIKeyTVFQNTYMULOSKZ-UHFFFAOYSA-N
XLogP4.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.24
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[[(3,4-dimethylcyclohexyl)amino]methyl]-4-fluorobenzonitrile
CID 107904394
N-[(2-bromo-5-fluorophenyl)methyl]-4-propylcyclohexan-1-amine
CID 63452721
N-[(2-bromo-5-fluorophenyl)methyl]cyclopent-3-en-1-amine
CID 115777600
N-[(2-bromo-5-fluorophenyl)methyl]-1-cyclopropyl-5-methylpyrrolidin-3-amine
CID 115713126
4-[(2-bromo-5-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 60810202
3-[(2-bromo-5-fluorophenyl)methylamino]cyclohexane-1-carboxamide
CID 71967391
N-[(2-bromo-5-fluorophenyl)methyl]spiro[4.5]decan-8-amine
CID 114817509
4-[[(3,4-dimethylcyclohexyl)amino]methyl]benzene-1,3-diol
CID 64739906
N-[(2-bromo-5-fluorophenyl)methyl]-1-ethylsulfonylpiperidin-4-amine
CID 103866090
N-[(2-bromo-4-fluorophenyl)methyl]-3-methylcyclobutan-1-amine
CID 115732711
N-[(3,4-difluorophenyl)methyl]-3,4-dimethylcyclohexan-1-amine
CID 64745038
4-[(2-bromo-5-fluorophenyl)methylamino]piperidine-1-carboxamide
CID 54902697

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-3,4-dimethylcyclohexan-1-amine?
The IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-3,4-dimethylcyclohexan-1-amine (CID 64746999) is N-[(2-bromo-5-fluorophenyl)methyl]-3,4-dimethylcyclohexan-1-amine.
What is the SMILES notation for N-[(2-bromo-5-fluorophenyl)methyl]-3,4-dimethylcyclohexan-1-amine?
The canonical SMILES for N-[(2-bromo-5-fluorophenyl)methyl]-3,4-dimethylcyclohexan-1-amine is CC1CCC(NCc2cc(F)ccc2Br)CC1C.
What is the InChIKey of N-[(2-bromo-5-fluorophenyl)methyl]-3,4-dimethylcyclohexan-1-amine?
The InChIKey is TVFQNTYMULOSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrFN/c1-10-3-5-14(7-11(10)2)18-9-12-8-13(17)4-6-15(12)16/h4,6,8,10-11,14,18H,3,5,7,9H2,1-2H3.
What are the key properties of N-[(2-bromo-5-fluorophenyl)methyl]-3,4-dimethylcyclohexan-1-amine?
N-[(2-bromo-5-fluorophenyl)methyl]-3,4-dimethylcyclohexan-1-amine has a molecular weight of 314.24 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-fluorophenyl)methyl]-3,4-dimethylcyclohexan-1-amine is sourced from PubChem (CID 64746999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).