1-[(3-bromo-5-fluorophenyl)methyl]-4-tert-butylcycloheptan-1-ol

C18H26BrFO — CID 79699253

IUPAC1-[(3-bromo-5-fluorophenyl)methyl]-4-tert-butylcycloheptan-1-ol
SMILESCC(C)(C)C1CCCC(O)(Cc2cc(F)cc(Br)c2)CC1
InChIInChI=1S/C18H26BrFO/c1-17(2,3)14-5-4-7-18(21,8-6-14)12-13-9-15(19)11-16(20)10-13/h9-11,14,21H,4-8,12H2,1-3H3
InChIKeyMVKVBBKPKZGKFB-UHFFFAOYSA-N
MW357.31 g/mol
LogP5.49
Rot. Bonds2

About 1-[(3-bromo-5-fluorophenyl)methyl]-4-tert-butylcycloheptan-1-ol

1-[(3-bromo-5-fluorophenyl)methyl]-4-tert-butylcycloheptan-1-ol (PubChem CID 79699253) has the molecular formula C18H26BrFO and a molecular weight of 357.31 g/mol. Its IUPAC name is 1-[(3-bromo-5-fluorophenyl)methyl]-4-tert-butylcycloheptan-1-ol.

Molecular Properties

Compound Name1-[(3-bromo-5-fluorophenyl)methyl]-4-tert-butylcycloheptan-1-ol
PubChem CID79699253
Molecular FormulaC18H26BrFO
Molecular Weight357.31 g/mol
Exact Mass356.12
IUPAC Name1-[(3-bromo-5-fluorophenyl)methyl]-4-tert-butylcycloheptan-1-ol
SMILESCC(C)(C)C1CCCC(O)(Cc2cc(F)cc(Br)c2)CC1
InChIInChI=1S/C18H26BrFO/c1-17(2,3)14-5-4-7-18(21,8-6-14)12-13-9-15(19)11-16(20)10-13/h9-11,14,21H,4-8,12H2,1-3H3
InChIKeyMVKVBBKPKZGKFB-UHFFFAOYSA-N
XLogP5.49
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.31
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(3-bromo-5-fluorophenyl)methyl]-4-methylcycloheptan-1-ol
CID 79701481
1-[(3-bromophenyl)methyl]-4-tert-butylcycloheptan-1-ol
CID 65094519
1-[(3-bromo-5-fluorophenyl)methyl]-4-propan-2-ylcyclohexan-1-ol
CID 79701739
1-[(3-bromo-5-fluorophenyl)methyl]-4,4-dimethylcyclohexan-1-ol
CID 79701214
1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcycloheptan-1-ol
CID 65151469
4-tert-butyl-1-[(4-chloro-2-fluorophenyl)methyl]cycloheptan-1-ol
CID 114852298
3-[(3-bromo-5-fluorophenyl)methyl]thietan-3-ol
CID 131076372
1-[[(3-bromo-5-fluorophenyl)methylamino]methyl]-3-methylcyclohexan-1-ol
CID 79709978
3-[(3-bromo-5-fluorophenyl)methyl]oxetan-3-ol
CID 164649441
4-tert-butyl-1-[(4-chloro-3-fluorophenyl)methyl]cyclohexan-1-ol
CID 107883412
4-tert-butyl-1-[(2,6-dichlorophenyl)methyl]cycloheptan-1-ol
CID 65151667
1-[(3-bromo-5-fluorophenyl)methyl]-3-methylcyclohexan-1-amine
CID 79702899

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-4-tert-butylcycloheptan-1-ol?
The IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-4-tert-butylcycloheptan-1-ol (CID 79699253) is 1-[(3-bromo-5-fluorophenyl)methyl]-4-tert-butylcycloheptan-1-ol.
What is the SMILES notation for 1-[(3-bromo-5-fluorophenyl)methyl]-4-tert-butylcycloheptan-1-ol?
The canonical SMILES for 1-[(3-bromo-5-fluorophenyl)methyl]-4-tert-butylcycloheptan-1-ol is CC(C)(C)C1CCCC(O)(Cc2cc(F)cc(Br)c2)CC1.
What is the InChIKey of 1-[(3-bromo-5-fluorophenyl)methyl]-4-tert-butylcycloheptan-1-ol?
The InChIKey is MVKVBBKPKZGKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrFO/c1-17(2,3)14-5-4-7-18(21,8-6-14)12-13-9-15(19)11-16(20)10-13/h9-11,14,21H,4-8,12H2,1-3H3.
What are the key properties of 1-[(3-bromo-5-fluorophenyl)methyl]-4-tert-butylcycloheptan-1-ol?
1-[(3-bromo-5-fluorophenyl)methyl]-4-tert-butylcycloheptan-1-ol has a molecular weight of 357.31 g/mol, XLogP of 5.49, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-5-fluorophenyl)methyl]-4-tert-butylcycloheptan-1-ol is sourced from PubChem (CID 79699253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).