[2-[(2-bromo-5-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methanamine

C16H23BrFN — CID 81012625

IUPAC[2-[(2-bromo-5-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methanamine
SMILESCC1(C)CCC(CN)C(Cc2cc(F)ccc2Br)C1
InChIInChI=1S/C16H23BrFN/c1-16(2)6-5-11(10-19)13(9-16)7-12-8-14(18)3-4-15(12)17/h3-4,8,11,13H,5-7,9-10,19H2,1-2H3
InChIKeyXLGXROBOJKBXPL-UHFFFAOYSA-N
MW328.27 g/mol
LogP4.53
Rot. Bonds3

About [2-[(2-bromo-5-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methanamine

[2-[(2-bromo-5-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methanamine (PubChem CID 81012625) has the molecular formula C16H23BrFN and a molecular weight of 328.27 g/mol. Its IUPAC name is [2-[(2-bromo-5-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methanamine.

Molecular Properties

Compound Name[2-[(2-bromo-5-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methanamine
PubChem CID81012625
Molecular FormulaC16H23BrFN
Molecular Weight328.27 g/mol
Exact Mass327.10
IUPAC Name[2-[(2-bromo-5-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methanamine
SMILESCC1(C)CCC(CN)C(Cc2cc(F)ccc2Br)C1
InChIInChI=1S/C16H23BrFN/c1-16(2)6-5-11(10-19)13(9-16)7-12-8-14(18)3-4-15(12)17/h3-4,8,11,13H,5-7,9-10,19H2,1-2H3
InChIKeyXLGXROBOJKBXPL-UHFFFAOYSA-N
XLogP4.53
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.27
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(2-bromo-5-fluorophenyl)methyl]-4,4-dimethylcyclohexan-1-amine
CID 81014650
[2-[(3-bromo-5-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methanamine
CID 81011754
[2-[(4-bromophenyl)methyl]-4,4-dimethylcyclohexyl]methanamine
CID 81011643
2-[(2-bromo-5-fluorophenyl)methyl]cyclobutan-1-amine
CID 81015031
1-[2-[(2,5-difluorophenyl)methyl]-4,4-dimethylcyclohexyl]-N-methylmethanamine
CID 81031224
N-[[2-[(2-chloro-5-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]ethanamine
CID 102621866
2-[(2-bromo-4-fluorophenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid
CID 81020759
1-bromo-2-[(3-chloro-2-methylcyclopentyl)methyl]-4-fluorobenzene
CID 64910113
[2-[(5-fluoro-2-methylphenyl)methyl]cyclohexyl]methanamine
CID 105376265
1-[2-[(2-bromo-5-fluorophenyl)methyl]cyclopentyl]-N-methylmethanamine
CID 81033459
[2-(5-bromo-2-fluorophenyl)-4,4-dimethylcyclohexyl]methanamine
CID 81011493
N-[[2-[(2-bromophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]cyclopropanamine
CID 81022470

Frequently Asked Questions

What is the IUPAC name of [2-[(2-bromo-5-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methanamine?
The IUPAC name of [2-[(2-bromo-5-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methanamine (CID 81012625) is [2-[(2-bromo-5-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methanamine.
What is the SMILES notation for [2-[(2-bromo-5-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methanamine?
The canonical SMILES for [2-[(2-bromo-5-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methanamine is CC1(C)CCC(CN)C(Cc2cc(F)ccc2Br)C1.
What is the InChIKey of [2-[(2-bromo-5-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methanamine?
The InChIKey is XLGXROBOJKBXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrFN/c1-16(2)6-5-11(10-19)13(9-16)7-12-8-14(18)3-4-15(12)17/h3-4,8,11,13H,5-7,9-10,19H2,1-2H3.
What are the key properties of [2-[(2-bromo-5-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methanamine?
[2-[(2-bromo-5-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methanamine has a molecular weight of 328.27 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-bromo-5-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methanamine is sourced from PubChem (CID 81012625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).