1-[2-(3-bromo-4-fluorophenyl)-1-hydroxyethyl]cycloheptan-1-ol

C15H20BrFO2 — CID 103451976

IUPAC1-[2-(3-bromo-4-fluorophenyl)-1-hydroxyethyl]cycloheptan-1-ol
SMILESOC(Cc1ccc(F)c(Br)c1)C1(O)CCCCCC1
InChIInChI=1S/C15H20BrFO2/c16-12-9-11(5-6-13(12)17)10-14(18)15(19)7-3-1-2-4-8-15/h5-6,9,14,18-19H,1-4,7-8,10H2
InChIKeyUMOBKNYMXJLUIO-UHFFFAOYSA-N
MW331.23 g/mol
LogP3.58
Rot. Bonds3

About 1-[2-(3-bromo-4-fluorophenyl)-1-hydroxyethyl]cycloheptan-1-ol

1-[2-(3-bromo-4-fluorophenyl)-1-hydroxyethyl]cycloheptan-1-ol (PubChem CID 103451976) has the molecular formula C15H20BrFO2 and a molecular weight of 331.23 g/mol. Its IUPAC name is 1-[2-(3-bromo-4-fluorophenyl)-1-hydroxyethyl]cycloheptan-1-ol.

Molecular Properties

Compound Name1-[2-(3-bromo-4-fluorophenyl)-1-hydroxyethyl]cycloheptan-1-ol
PubChem CID103451976
Molecular FormulaC15H20BrFO2
Molecular Weight331.23 g/mol
Exact Mass330.06
IUPAC Name1-[2-(3-bromo-4-fluorophenyl)-1-hydroxyethyl]cycloheptan-1-ol
SMILESOC(Cc1ccc(F)c(Br)c1)C1(O)CCCCCC1
InChIInChI=1S/C15H20BrFO2/c16-12-9-11(5-6-13(12)17)10-14(18)15(19)7-3-1-2-4-8-15/h5-6,9,14,18-19H,1-4,7-8,10H2
InChIKeyUMOBKNYMXJLUIO-UHFFFAOYSA-N
XLogP3.58
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.23
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-bromo-4-fluorophenyl)-1-[1-(dimethylamino)cyclohexyl]ethanol
CID 79066042
1-[2-(2-bromo-3-fluorophenyl)-1-hydroxyethyl]cycloheptan-1-ol
CID 103452055
2-(3-bromo-4-fluorophenyl)-1-cyclobutylethanol
CID 64986950
1-[1-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]cycloheptan-1-ol
CID 103452163
2-(3-bromo-4-fluorophenyl)-1-(1-hydroxycyclopentyl)ethanone
CID 103447608
2-(3-bromo-4-fluorophenyl)-1-(4,4-dimethylcyclohexyl)ethanol
CID 65390212
2-(3,4-difluorophenyl)-1-[1-(dimethylamino)cyclohexyl]ethanol
CID 82920040
2-(3-bromo-4-fluorophenyl)-1-(1-ethoxy-3-methylcyclohexyl)ethanol
CID 116755187
[2-(3-bromo-4-fluorophenyl)-1-(1-methoxycyclohexyl)ethyl]hydrazine
CID 105275899
2-(3-bromo-4-fluorophenyl)-N-methyl-1-(2-methyloxan-2-yl)ethanamine
CID 80685504
1-amino-N-[1-(3-bromo-4-fluorophenyl)propan-2-yl]cyclopentane-1-carboxamide
CID 119341116
2-(3,4-difluorophenyl)-1-(1-methoxycycloheptyl)ethanol
CID 116755817

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromo-4-fluorophenyl)-1-hydroxyethyl]cycloheptan-1-ol?
The IUPAC name of 1-[2-(3-bromo-4-fluorophenyl)-1-hydroxyethyl]cycloheptan-1-ol (CID 103451976) is 1-[2-(3-bromo-4-fluorophenyl)-1-hydroxyethyl]cycloheptan-1-ol.
What is the SMILES notation for 1-[2-(3-bromo-4-fluorophenyl)-1-hydroxyethyl]cycloheptan-1-ol?
The canonical SMILES for 1-[2-(3-bromo-4-fluorophenyl)-1-hydroxyethyl]cycloheptan-1-ol is OC(Cc1ccc(F)c(Br)c1)C1(O)CCCCCC1.
What is the InChIKey of 1-[2-(3-bromo-4-fluorophenyl)-1-hydroxyethyl]cycloheptan-1-ol?
The InChIKey is UMOBKNYMXJLUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrFO2/c16-12-9-11(5-6-13(12)17)10-14(18)15(19)7-3-1-2-4-8-15/h5-6,9,14,18-19H,1-4,7-8,10H2.
What are the key properties of 1-[2-(3-bromo-4-fluorophenyl)-1-hydroxyethyl]cycloheptan-1-ol?
1-[2-(3-bromo-4-fluorophenyl)-1-hydroxyethyl]cycloheptan-1-ol has a molecular weight of 331.23 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromo-4-fluorophenyl)-1-hydroxyethyl]cycloheptan-1-ol is sourced from PubChem (CID 103451976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).