3-[(3-bromo-5-fluorophenyl)methyl]cyclohept-2-en-1-ol

C14H16BrFO — CID 107383511

IUPAC3-[(3-bromo-5-fluorophenyl)methyl]cyclohept-2-en-1-ol
SMILESOC1C=C(Cc2cc(F)cc(Br)c2)CCCC1
InChIInChI=1S/C14H16BrFO/c15-12-6-11(7-13(16)9-12)5-10-3-1-2-4-14(17)8-10/h6-9,14,17H,1-5H2
InChIKeyVDMYYXFRWLDHEM-UHFFFAOYSA-N
MW299.18 g/mol
LogP3.99
Rot. Bonds2

About 3-[(3-bromo-5-fluorophenyl)methyl]cyclohept-2-en-1-ol

3-[(3-bromo-5-fluorophenyl)methyl]cyclohept-2-en-1-ol (PubChem CID 107383511) has the molecular formula C14H16BrFO and a molecular weight of 299.18 g/mol. Its IUPAC name is 3-[(3-bromo-5-fluorophenyl)methyl]cyclohept-2-en-1-ol.

Molecular Properties

Compound Name3-[(3-bromo-5-fluorophenyl)methyl]cyclohept-2-en-1-ol
PubChem CID107383511
Molecular FormulaC14H16BrFO
Molecular Weight299.18 g/mol
Exact Mass298.04
IUPAC Name3-[(3-bromo-5-fluorophenyl)methyl]cyclohept-2-en-1-ol
SMILESOC1C=C(Cc2cc(F)cc(Br)c2)CCCC1
InChIInChI=1S/C14H16BrFO/c15-12-6-11(7-13(16)9-12)5-10-3-1-2-4-14(17)8-10/h6-9,14,17H,1-5H2
InChIKeyVDMYYXFRWLDHEM-UHFFFAOYSA-N
XLogP3.99
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.18
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[(3-bromo-5-fluorophenyl)methyl]cyclopent-2-en-1-ol
CID 79712111
3-[(5-bromo-3-pyridinyl)methyl]cyclohex-2-en-1-ol
CID 104812157
3-[(3-bromo-5-fluorophenyl)methyl]cyclohept-2-en-1-one
CID 107382998
3-[(4-chloro-3-fluorophenyl)methyl]cyclohept-2-en-1-ol
CID 114013021
3-[(2,5-difluorophenyl)methyl]cyclohept-2-en-1-ol
CID 107383366
3-[(3-hydroxyphenyl)methyl]cyclohept-2-en-1-ol
CID 107383454
1-bromo-3-[(2-bromocyclohexyl)methyl]-5-fluorobenzene
CID 79709732
N-[(3-bromo-5-fluorophenyl)methyl]-1-cyclohexylethanamine
CID 79710185
2-[(3-bromo-5-fluorophenyl)methyl]cyclopentan-1-one
CID 79702835
1-(2-aminocycloheptyl)-2-(3-bromo-5-fluorophenyl)ethanone
CID 116595152
1-(azepan-2-yl)-2-(3-bromo-5-fluorophenyl)ethanone
CID 116582543
N-[(3-bromo-5-fluorophenyl)methyl]-2-cyclohexylethanamine
CID 79709953

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-5-fluorophenyl)methyl]cyclohept-2-en-1-ol?
The IUPAC name of 3-[(3-bromo-5-fluorophenyl)methyl]cyclohept-2-en-1-ol (CID 107383511) is 3-[(3-bromo-5-fluorophenyl)methyl]cyclohept-2-en-1-ol.
What is the SMILES notation for 3-[(3-bromo-5-fluorophenyl)methyl]cyclohept-2-en-1-ol?
The canonical SMILES for 3-[(3-bromo-5-fluorophenyl)methyl]cyclohept-2-en-1-ol is OC1C=C(Cc2cc(F)cc(Br)c2)CCCC1.
What is the InChIKey of 3-[(3-bromo-5-fluorophenyl)methyl]cyclohept-2-en-1-ol?
The InChIKey is VDMYYXFRWLDHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFO/c15-12-6-11(7-13(16)9-12)5-10-3-1-2-4-14(17)8-10/h6-9,14,17H,1-5H2.
What are the key properties of 3-[(3-bromo-5-fluorophenyl)methyl]cyclohept-2-en-1-ol?
3-[(3-bromo-5-fluorophenyl)methyl]cyclohept-2-en-1-ol has a molecular weight of 299.18 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-5-fluorophenyl)methyl]cyclohept-2-en-1-ol is sourced from PubChem (CID 107383511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).