2-[(4-bromo-2-fluorophenyl)methyl]-2-cyclopentylpropane-1,3-diol

C15H20BrFO2 — CID 112570993

IUPAC2-[(4-bromo-2-fluorophenyl)methyl]-2-cyclopentylpropane-1,3-diol
SMILESOCC(CO)(Cc1ccc(Br)cc1F)C1CCCC1
InChIInChI=1S/C15H20BrFO2/c16-13-6-5-11(14(17)7-13)8-15(9-18,10-19)12-3-1-2-4-12/h5-7,12,18-19H,1-4,8-10H2
InChIKeyGSNYIRXQPWKMPD-UHFFFAOYSA-N
MW331.23 g/mol
LogP3.29
Rot. Bonds5

About 2-[(4-bromo-2-fluorophenyl)methyl]-2-cyclopentylpropane-1,3-diol

2-[(4-bromo-2-fluorophenyl)methyl]-2-cyclopentylpropane-1,3-diol (PubChem CID 112570993) has the molecular formula C15H20BrFO2 and a molecular weight of 331.23 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)methyl]-2-cyclopentylpropane-1,3-diol.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)methyl]-2-cyclopentylpropane-1,3-diol
PubChem CID112570993
Molecular FormulaC15H20BrFO2
Molecular Weight331.23 g/mol
Exact Mass330.06
IUPAC Name2-[(4-bromo-2-fluorophenyl)methyl]-2-cyclopentylpropane-1,3-diol
SMILESOCC(CO)(Cc1ccc(Br)cc1F)C1CCCC1
InChIInChI=1S/C15H20BrFO2/c16-13-6-5-11(14(17)7-13)8-15(9-18,10-19)12-3-1-2-4-12/h5-7,12,18-19H,1-4,8-10H2
InChIKeyGSNYIRXQPWKMPD-UHFFFAOYSA-N
XLogP3.29
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.23
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-1-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-2-fluorobenzene
CID 112571141
3-[1-(4-bromo-2-fluorophenyl)-3-chloro-2-(chloromethyl)propan-2-yl]thiolane 1,1-dioxide
CID 79446033
2-[(4-bromo-2-fluorophenyl)methyl]-2-(4-chlorophenyl)propane-1,3-diol
CID 79444446
2-[(4-bromo-2-fluorophenyl)methyl]-2-(3-methylphenyl)propane-1,3-diol
CID 79444863
1-(4-bromo-2-fluorophenyl)-3-cyclopentylsulfanylpropan-2-amine
CID 65138710
[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-2-yl]methanol
CID 60684893
2-(4-bromo-2-fluorophenyl)-1-piperidin-2-ylethanol
CID 106634576
2-bromo-1-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-4-fluorobenzene
CID 112571067
4-bromo-1-[(2-chlorocyclohexyl)methyl]-2-fluorobenzene
CID 63459847
2-(4-bromo-2-fluorophenyl)-1-cycloheptylethanamine
CID 65399396
2-(4-bromo-2-fluorophenyl)-1-(2,2-dimethylcyclohexyl)ethanone
CID 107186821
3-(4-bromo-2-fluorophenyl)-1-cyclohexyl-1-hydroxypropan-2-one
CID 103457440

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorophenyl)methyl]-2-cyclopentylpropane-1,3-diol?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)methyl]-2-cyclopentylpropane-1,3-diol (CID 112570993) is 2-[(4-bromo-2-fluorophenyl)methyl]-2-cyclopentylpropane-1,3-diol.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)methyl]-2-cyclopentylpropane-1,3-diol?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)methyl]-2-cyclopentylpropane-1,3-diol is OCC(CO)(Cc1ccc(Br)cc1F)C1CCCC1.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)methyl]-2-cyclopentylpropane-1,3-diol?
The InChIKey is GSNYIRXQPWKMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrFO2/c16-13-6-5-11(14(17)7-13)8-15(9-18,10-19)12-3-1-2-4-12/h5-7,12,18-19H,1-4,8-10H2.
What are the key properties of 2-[(4-bromo-2-fluorophenyl)methyl]-2-cyclopentylpropane-1,3-diol?
2-[(4-bromo-2-fluorophenyl)methyl]-2-cyclopentylpropane-1,3-diol has a molecular weight of 331.23 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-fluorophenyl)methyl]-2-cyclopentylpropane-1,3-diol is sourced from PubChem (CID 112570993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).