1-[(3-bromophenyl)methyl]-4-tert-butylcycloheptan-1-ol

C18H27BrO — CID 65094519

IUPAC1-[(3-bromophenyl)methyl]-4-tert-butylcycloheptan-1-ol
SMILESCC(C)(C)C1CCCC(O)(Cc2cccc(Br)c2)CC1
InChIInChI=1S/C18H27BrO/c1-17(2,3)15-7-5-10-18(20,11-9-15)13-14-6-4-8-16(19)12-14/h4,6,8,12,15,20H,5,7,9-11,13H2,1-3H3
InChIKeyWLGQWFSXVJHPMR-UHFFFAOYSA-N
MW339.32 g/mol
LogP5.35
Rot. Bonds2

About 1-[(3-bromophenyl)methyl]-4-tert-butylcycloheptan-1-ol

1-[(3-bromophenyl)methyl]-4-tert-butylcycloheptan-1-ol (PubChem CID 65094519) has the molecular formula C18H27BrO and a molecular weight of 339.32 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-4-tert-butylcycloheptan-1-ol.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-4-tert-butylcycloheptan-1-ol
PubChem CID65094519
Molecular FormulaC18H27BrO
Molecular Weight339.32 g/mol
Exact Mass338.12
IUPAC Name1-[(3-bromophenyl)methyl]-4-tert-butylcycloheptan-1-ol
SMILESCC(C)(C)C1CCCC(O)(Cc2cccc(Br)c2)CC1
InChIInChI=1S/C18H27BrO/c1-17(2,3)15-7-5-10-18(20,11-9-15)13-14-6-4-8-16(19)12-14/h4,6,8,12,15,20H,5,7,9-11,13H2,1-3H3
InChIKeyWLGQWFSXVJHPMR-UHFFFAOYSA-N
XLogP5.35
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.32
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(3-bromo-5-fluorophenyl)methyl]-4-tert-butylcycloheptan-1-ol
CID 79699253
1-[(3-bromophenyl)methyl]cycloheptan-1-ol
CID 60797544
4-tert-butyl-1-[(2,6-dichlorophenyl)methyl]cycloheptan-1-ol
CID 65151667
4-methyl-1-[(3-methylphenyl)methyl]cycloheptan-1-ol
CID 65084703
4-tert-butyl-1-(3-phenylpropyl)cycloheptan-1-ol
CID 65151218
6-[(3-bromophenyl)methyl]bicyclo[3.1.0]hexan-6-ol
CID 79331771
4-[(3-bromophenyl)methyl]-1-ethylazepan-4-ol
CID 65077307
4-tert-butyl-1-[(4-chloro-3-fluorophenyl)methyl]cyclohexan-1-ol
CID 107883412
1-[(3-methylphenyl)methyl]-4-propan-2-ylcycloheptan-1-ol
CID 65090870
4-[(3-bromophenyl)methyl]-1-propylazepan-4-ol
CID 65078059
4-tert-butyl-1-[(4-chloro-2-fluorophenyl)methyl]cycloheptan-1-ol
CID 114852298
4-tert-butyl-1-[(3-fluorophenyl)methyl]cycloheptan-1-amine
CID 65089483

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-4-tert-butylcycloheptan-1-ol?
The IUPAC name of 1-[(3-bromophenyl)methyl]-4-tert-butylcycloheptan-1-ol (CID 65094519) is 1-[(3-bromophenyl)methyl]-4-tert-butylcycloheptan-1-ol.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-4-tert-butylcycloheptan-1-ol?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-4-tert-butylcycloheptan-1-ol is CC(C)(C)C1CCCC(O)(Cc2cccc(Br)c2)CC1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-4-tert-butylcycloheptan-1-ol?
The InChIKey is WLGQWFSXVJHPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrO/c1-17(2,3)15-7-5-10-18(20,11-9-15)13-14-6-4-8-16(19)12-14/h4,6,8,12,15,20H,5,7,9-11,13H2,1-3H3.
What are the key properties of 1-[(3-bromophenyl)methyl]-4-tert-butylcycloheptan-1-ol?
1-[(3-bromophenyl)methyl]-4-tert-butylcycloheptan-1-ol has a molecular weight of 339.32 g/mol, XLogP of 5.35, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-4-tert-butylcycloheptan-1-ol is sourced from PubChem (CID 65094519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).