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

C17H25BrFN — CID 103965550

IUPACN-[(4-bromo-2-fluorophenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine
SMILESCC1(C)CC(NCc2ccc(Br)cc2F)CC(C)(C)C1
InChIInChI=1S/C17H25BrFN/c1-16(2)8-14(9-17(3,4)11-16)20-10-12-5-6-13(18)7-15(12)19/h5-7,14,20H,8-11H2,1-4H3
InChIKeyBINCDGXRHACVFX-UHFFFAOYSA-N
MW342.30 g/mol
LogP5.28
Rot. Bonds3

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

N-[(4-bromo-2-fluorophenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine (PubChem CID 103965550) has the molecular formula C17H25BrFN and a molecular weight of 342.30 g/mol. Its IUPAC name is N-[(4-bromo-2-fluorophenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-2-fluorophenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine
PubChem CID103965550
Molecular FormulaC17H25BrFN
Molecular Weight342.30 g/mol
Exact Mass341.12
IUPAC NameN-[(4-bromo-2-fluorophenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine
SMILESCC1(C)CC(NCc2ccc(Br)cc2F)CC(C)(C)C1
InChIInChI=1S/C17H25BrFN/c1-16(2)8-14(9-17(3,4)11-16)20-10-12-5-6-13(18)7-15(12)19/h5-7,14,20H,8-11H2,1-4H3
InChIKeyBINCDGXRHACVFX-UHFFFAOYSA-N
XLogP5.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.30
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(4-chloro-2-fluorophenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine
CID 114842619
N-[(4-bromo-2-fluorophenyl)methyl]-2,2,6,6-tetramethylpiperidin-4-amine
CID 43242863
N-[(4-bromo-2-fluorophenyl)methyl]-2,2-dimethylcyclopropan-1-amine
CID 61222285
N-[(4-bromo-2-fluorophenyl)methyl]-3-methylcyclohexan-1-amine
CID 43317429
1-[4-[(4-bromo-2-fluorophenyl)methylamino]piperidin-1-yl]ethanone
CID 43224288
4-bromo-2-[[(3,3-dimethylcyclopentyl)amino]methyl]phenol
CID 113345596
1-(4-bromo-2-fluorophenyl)-N-methylmethanamine
CID 43090177
N-[(4-fluorophenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine
CID 112681857
N-[(5-bromo-2-fluorophenyl)methyl]-2,2-dimethylcyclopropan-1-amine
CID 61221751
N-[(4-bromo-2-fluorophenyl)methyl]-1-methylcyclobutan-1-amine
CID 115765891
2-fluoro-4-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]phenol
CID 107685969
4-[[(3,3-dimethylcyclohexyl)amino]methyl]-3-fluorobenzonitrile
CID 81422115

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine?
The IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine (CID 103965550) is N-[(4-bromo-2-fluorophenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine.
What is the SMILES notation for N-[(4-bromo-2-fluorophenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine?
The canonical SMILES for N-[(4-bromo-2-fluorophenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine is CC1(C)CC(NCc2ccc(Br)cc2F)CC(C)(C)C1.
What is the InChIKey of N-[(4-bromo-2-fluorophenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine?
The InChIKey is BINCDGXRHACVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrFN/c1-16(2)8-14(9-17(3,4)11-16)20-10-12-5-6-13(18)7-15(12)19/h5-7,14,20H,8-11H2,1-4H3.
What are the key properties of N-[(4-bromo-2-fluorophenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine?
N-[(4-bromo-2-fluorophenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine has a molecular weight of 342.30 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-fluorophenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine is sourced from PubChem (CID 103965550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).