1-[(2-bromo-5-fluorophenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine

C17H25BrFN — CID 103961178

IUPAC1-[(2-bromo-5-fluorophenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine
SMILESCC1(C)CC(C)(C)CC(N)(Cc2cc(F)ccc2Br)C1
InChIInChI=1S/C17H25BrFN/c1-15(2)9-16(3,4)11-17(20,10-15)8-12-7-13(19)5-6-14(12)18/h5-7H,8-11,20H2,1-4H3
InChIKeyZPCXUOBVRXZDIT-UHFFFAOYSA-N
MW342.30 g/mol
LogP5.06
Rot. Bonds2

About 1-[(2-bromo-5-fluorophenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine

1-[(2-bromo-5-fluorophenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine (PubChem CID 103961178) has the molecular formula C17H25BrFN and a molecular weight of 342.30 g/mol. Its IUPAC name is 1-[(2-bromo-5-fluorophenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine.

Molecular Properties

Compound Name1-[(2-bromo-5-fluorophenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine
PubChem CID103961178
Molecular FormulaC17H25BrFN
Molecular Weight342.30 g/mol
Exact Mass341.12
IUPAC Name1-[(2-bromo-5-fluorophenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine
SMILESCC1(C)CC(C)(C)CC(N)(Cc2cc(F)ccc2Br)C1
InChIInChI=1S/C17H25BrFN/c1-15(2)9-16(3,4)11-17(20,10-15)8-12-7-13(19)5-6-14(12)18/h5-7H,8-11,20H2,1-4H3
InChIKeyZPCXUOBVRXZDIT-UHFFFAOYSA-N
XLogP5.06
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.30
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(2-bromo-5-fluorophenyl)methyl]-4-propylcyclohexan-1-amine
CID 63407677
2-[(2-bromo-5-fluorophenyl)methyl]-1,3-dihydroinden-2-amine
CID 62621612
1-[(2-bromo-5-fluorophenyl)methyl]cyclopropan-1-ol
CID 117364001
[1-[(2-bromo-5-fluorophenyl)methyl]cyclopentyl]methanamine
CID 62723685
3-[(2-bromo-5-fluorophenyl)methyl]-3-fluoroazetidine
CID 112563367
1-[(2-chloro-3-fluorophenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine
CID 103961208
1-[(2,4-dichlorophenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine
CID 103961094
1-[(2-bromo-5-fluorophenyl)methyl]-2,4,4-trimethylcyclohexan-1-ol
CID 81314859
2-(2-bromo-5-fluorophenyl)-1-(1-methylcyclopentyl)ethanamine
CID 115843507
N-[[1-[(2-bromo-5-fluorophenyl)methyl]cyclobutyl]methyl]ethanamine
CID 65194817
[1-[(2-bromo-5-fluorophenyl)methyl]-4-butylcyclohexyl]methanamine
CID 63520722
2-(2-bromo-5-fluorophenyl)-1-(2-methylthiolan-2-yl)ethanol
CID 105088454

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-5-fluorophenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine?
The IUPAC name of 1-[(2-bromo-5-fluorophenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine (CID 103961178) is 1-[(2-bromo-5-fluorophenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine.
What is the SMILES notation for 1-[(2-bromo-5-fluorophenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine?
The canonical SMILES for 1-[(2-bromo-5-fluorophenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine is CC1(C)CC(C)(C)CC(N)(Cc2cc(F)ccc2Br)C1.
What is the InChIKey of 1-[(2-bromo-5-fluorophenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine?
The InChIKey is ZPCXUOBVRXZDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrFN/c1-15(2)9-16(3,4)11-17(20,10-15)8-12-7-13(19)5-6-14(12)18/h5-7H,8-11,20H2,1-4H3.
What are the key properties of 1-[(2-bromo-5-fluorophenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine?
1-[(2-bromo-5-fluorophenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine has a molecular weight of 342.30 g/mol, XLogP of 5.06, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-5-fluorophenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine is sourced from PubChem (CID 103961178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).