[2-[(3-bromo-5-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methanamine

C16H23BrFN — CID 81011754

IUPAC[2-[(3-bromo-5-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methanamine
SMILESCC1(C)CCC(CN)C(Cc2cc(F)cc(Br)c2)C1
InChIInChI=1S/C16H23BrFN/c1-16(2)4-3-12(10-19)13(9-16)5-11-6-14(17)8-15(18)7-11/h6-8,12-13H,3-5,9-10,19H2,1-2H3
InChIKeyXAPSIPVZEOJYCK-UHFFFAOYSA-N
MW328.27 g/mol
LogP4.53
Rot. Bonds3

About [2-[(3-bromo-5-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methanamine

[2-[(3-bromo-5-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methanamine (PubChem CID 81011754) has the molecular formula C16H23BrFN and a molecular weight of 328.27 g/mol. Its IUPAC name is [2-[(3-bromo-5-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methanamine.

Molecular Properties

Compound Name[2-[(3-bromo-5-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methanamine
PubChem CID81011754
Molecular FormulaC16H23BrFN
Molecular Weight328.27 g/mol
Exact Mass327.10
IUPAC Name[2-[(3-bromo-5-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methanamine
SMILESCC1(C)CCC(CN)C(Cc2cc(F)cc(Br)c2)C1
InChIInChI=1S/C16H23BrFN/c1-16(2)4-3-12(10-19)13(9-16)5-11-6-14(17)8-15(18)7-11/h6-8,12-13H,3-5,9-10,19H2,1-2H3
InChIKeyXAPSIPVZEOJYCK-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-[(4-bromophenyl)methyl]-4,4-dimethylcyclohexyl]methanamine
CID 81011643
[2-[(2-bromo-5-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methanamine
CID 81012625
[2-[(3-bromo-5-fluorophenyl)methyl]-4-methylcyclohexyl]methanamine
CID 81009547
[2-[(3-bromo-5-fluorophenyl)methyl]-4-tert-butylcyclohexyl]methanamine
CID 81011817
[2-[(3,5-difluorophenyl)methyl]cyclobutyl]methanamine
CID 105411409
1-bromo-3-[(2-bromocyclohexyl)methyl]-5-fluorobenzene
CID 79709732
[2-(5-bromo-2-fluorophenyl)-4,4-dimethylcyclohexyl]methanamine
CID 81011493
[2-(3-bromo-5-fluorophenyl)-1-(4,4-dimethylcyclohexyl)ethyl]hydrazine
CID 105231693
1-[(3-bromo-5-fluorophenyl)methyl]-4,4-dimethylcyclohexan-1-ol
CID 79701214
3-[(3-bromo-5-fluorophenyl)methyl]-N,2-dimethylcyclopentan-1-amine
CID 79711062
N-[[2-[(3-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]propan-1-amine
CID 81022700
2-[(2-bromo-5-fluorophenyl)methyl]-4,4-dimethylcyclohexan-1-amine
CID 81014650

Frequently Asked Questions

What is the IUPAC name of [2-[(3-bromo-5-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methanamine?
The IUPAC name of [2-[(3-bromo-5-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methanamine (CID 81011754) is [2-[(3-bromo-5-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methanamine.
What is the SMILES notation for [2-[(3-bromo-5-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methanamine?
The canonical SMILES for [2-[(3-bromo-5-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methanamine is CC1(C)CCC(CN)C(Cc2cc(F)cc(Br)c2)C1.
What is the InChIKey of [2-[(3-bromo-5-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methanamine?
The InChIKey is XAPSIPVZEOJYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrFN/c1-16(2)4-3-12(10-19)13(9-16)5-11-6-14(17)8-15(18)7-11/h6-8,12-13H,3-5,9-10,19H2,1-2H3.
What are the key properties of [2-[(3-bromo-5-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methanamine?
[2-[(3-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-[(3-bromo-5-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methanamine is sourced from PubChem (CID 81011754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).