1-[[1-(5-bromo-2-fluorophenyl)ethylamino]methyl]-4,4-dimethylcyclohexan-1-ol

C17H25BrFNO — CID 82963406

IUPAC1-[[1-(5-bromo-2-fluorophenyl)ethylamino]methyl]-4,4-dimethylcyclohexan-1-ol
SMILESCC(NCC1(O)CCC(C)(C)CC1)c1cc(Br)ccc1F
InChIInChI=1S/C17H25BrFNO/c1-12(14-10-13(18)4-5-15(14)19)20-11-17(21)8-6-16(2,3)7-9-17/h4-5,10,12,20-21H,6-9,11H2,1-3H3
InChIKeyRZLLUUJGYAWSKM-UHFFFAOYSA-N
MW358.30 g/mol
LogP4.57
Rot. Bonds4

About 1-[[1-(5-bromo-2-fluorophenyl)ethylamino]methyl]-4,4-dimethylcyclohexan-1-ol

1-[[1-(5-bromo-2-fluorophenyl)ethylamino]methyl]-4,4-dimethylcyclohexan-1-ol (PubChem CID 82963406) has the molecular formula C17H25BrFNO and a molecular weight of 358.30 g/mol. Its IUPAC name is 1-[[1-(5-bromo-2-fluorophenyl)ethylamino]methyl]-4,4-dimethylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[[1-(5-bromo-2-fluorophenyl)ethylamino]methyl]-4,4-dimethylcyclohexan-1-ol
PubChem CID82963406
Molecular FormulaC17H25BrFNO
Molecular Weight358.30 g/mol
Exact Mass357.11
IUPAC Name1-[[1-(5-bromo-2-fluorophenyl)ethylamino]methyl]-4,4-dimethylcyclohexan-1-ol
SMILESCC(NCC1(O)CCC(C)(C)CC1)c1cc(Br)ccc1F
InChIInChI=1S/C17H25BrFNO/c1-12(14-10-13(18)4-5-15(14)19)20-11-17(21)8-6-16(2,3)7-9-17/h4-5,10,12,20-21H,6-9,11H2,1-3H3
InChIKeyRZLLUUJGYAWSKM-UHFFFAOYSA-N
XLogP4.57
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.30
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[1-(2,5-difluorophenyl)ethylamino]methyl]cyclopentan-1-ol
CID 65105414
1-[1-(5-bromo-2-fluorophenyl)ethylamino]propan-2-ol
CID 81307148
1-(5-bromo-2-fluorophenyl)-N-[(5-bromo-2-fluorophenyl)methyl]ethanamine
CID 82964766
1-(5-bromo-2-fluorophenyl)-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]ethanamine
CID 82963734
1-(4-bromo-2-fluorophenyl)-N-[(1-methylcyclopropyl)methyl]ethanamine
CID 102613018
2-[1-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]ethyl]-4-methylphenol
CID 65115152
N-[1-(5-bromo-2-fluorophenyl)ethyl]-2,2-dimethylpropan-1-amine
CID 82963868
2-[1-(5-bromo-2-fluorophenyl)ethylamino]acetic acid
CID 82964590
3-[1-(5-bromo-2-fluorophenyl)ethylamino]propanenitrile
CID 82963033
1-(5-bromo-2-fluorophenyl)-N-(cyclohexylmethyl)ethanamine
CID 82962734
4-bromo-2-fluoro-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]benzamide
CID 65119415
2-[1-(5-bromo-2-fluorophenyl)ethylamino]-N-propan-2-ylacetamide
CID 81302054

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(5-bromo-2-fluorophenyl)ethylamino]methyl]-4,4-dimethylcyclohexan-1-ol?
The IUPAC name of 1-[[1-(5-bromo-2-fluorophenyl)ethylamino]methyl]-4,4-dimethylcyclohexan-1-ol (CID 82963406) is 1-[[1-(5-bromo-2-fluorophenyl)ethylamino]methyl]-4,4-dimethylcyclohexan-1-ol.
What is the SMILES notation for 1-[[1-(5-bromo-2-fluorophenyl)ethylamino]methyl]-4,4-dimethylcyclohexan-1-ol?
The canonical SMILES for 1-[[1-(5-bromo-2-fluorophenyl)ethylamino]methyl]-4,4-dimethylcyclohexan-1-ol is CC(NCC1(O)CCC(C)(C)CC1)c1cc(Br)ccc1F.
What is the InChIKey of 1-[[1-(5-bromo-2-fluorophenyl)ethylamino]methyl]-4,4-dimethylcyclohexan-1-ol?
The InChIKey is RZLLUUJGYAWSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrFNO/c1-12(14-10-13(18)4-5-15(14)19)20-11-17(21)8-6-16(2,3)7-9-17/h4-5,10,12,20-21H,6-9,11H2,1-3H3.
What are the key properties of 1-[[1-(5-bromo-2-fluorophenyl)ethylamino]methyl]-4,4-dimethylcyclohexan-1-ol?
1-[[1-(5-bromo-2-fluorophenyl)ethylamino]methyl]-4,4-dimethylcyclohexan-1-ol has a molecular weight of 358.30 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(5-bromo-2-fluorophenyl)ethylamino]methyl]-4,4-dimethylcyclohexan-1-ol is sourced from PubChem (CID 82963406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).