1-(3-chloro-2-fluorophenyl)-5-methoxypentan-2-ol

C12H16ClFO2 — CID 114855035

IUPAC1-(3-chloro-2-fluorophenyl)-5-methoxypentan-2-ol
SMILESCOCCCC(O)Cc1cccc(Cl)c1F
InChIInChI=1S/C12H16ClFO2/c1-16-7-3-5-10(15)8-9-4-2-6-11(13)12(9)14/h2,4,6,10,15H,3,5,7-8H2,1H3
InChIKeyPBPVMMZCUAVCHG-UHFFFAOYSA-N
MW246.71 g/mol
LogP2.81
Rot. Bonds6

About 1-(3-chloro-2-fluorophenyl)-5-methoxypentan-2-ol

1-(3-chloro-2-fluorophenyl)-5-methoxypentan-2-ol (PubChem CID 114855035) has the molecular formula C12H16ClFO2 and a molecular weight of 246.71 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorophenyl)-5-methoxypentan-2-ol.

Molecular Properties

Compound Name1-(3-chloro-2-fluorophenyl)-5-methoxypentan-2-ol
PubChem CID114855035
Molecular FormulaC12H16ClFO2
Molecular Weight246.71 g/mol
Exact Mass246.08
IUPAC Name1-(3-chloro-2-fluorophenyl)-5-methoxypentan-2-ol
SMILESCOCCCC(O)Cc1cccc(Cl)c1F
InChIInChI=1S/C12H16ClFO2/c1-16-7-3-5-10(15)8-9-4-2-6-11(13)12(9)14/h2,4,6,10,15H,3,5,7-8H2,1H3
InChIKeyPBPVMMZCUAVCHG-UHFFFAOYSA-N
XLogP2.81
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.71
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-3-fluorophenyl)-5-methoxypentan-2-ol
CID 112653463
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CID 83160800
1-(3-chloro-2-fluorophenyl)nonan-2-ol
CID 82803298
1-(3-chloro-2-fluorophenyl)decan-2-ol
CID 82803410
[1-(3-chloro-2-fluorophenyl)-5-methoxypentan-2-yl]hydrazine
CID 105264431
1-(3-chloro-2-fluorophenyl)-6,6,6-trifluorohexan-2-ol
CID 82805654
1-(2-fluorophenyl)-5-methoxypentan-2-ol
CID 62606164
1-(3-chloro-2-fluorophenyl)-4-methoxybutan-2-amine
CID 102857532
4-(3-chloro-2-fluorophenyl)-1-methoxybutan-2-ol
CID 102858287
1-(3-chloro-2-fluorophenyl)-4-methylpentan-2-ol
CID 82802177
2-(3-chloro-2-fluorophenyl)-1-(2,6-dimethoxyphenyl)ethanol
CID 116810239
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CID 82806467

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorophenyl)-5-methoxypentan-2-ol?
The IUPAC name of 1-(3-chloro-2-fluorophenyl)-5-methoxypentan-2-ol (CID 114855035) is 1-(3-chloro-2-fluorophenyl)-5-methoxypentan-2-ol.
What is the SMILES notation for 1-(3-chloro-2-fluorophenyl)-5-methoxypentan-2-ol?
The canonical SMILES for 1-(3-chloro-2-fluorophenyl)-5-methoxypentan-2-ol is COCCCC(O)Cc1cccc(Cl)c1F.
What is the InChIKey of 1-(3-chloro-2-fluorophenyl)-5-methoxypentan-2-ol?
The InChIKey is PBPVMMZCUAVCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFO2/c1-16-7-3-5-10(15)8-9-4-2-6-11(13)12(9)14/h2,4,6,10,15H,3,5,7-8H2,1H3.
What are the key properties of 1-(3-chloro-2-fluorophenyl)-5-methoxypentan-2-ol?
1-(3-chloro-2-fluorophenyl)-5-methoxypentan-2-ol has a molecular weight of 246.71 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-fluorophenyl)-5-methoxypentan-2-ol is sourced from PubChem (CID 114855035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).