1-(3-chloro-2-fluorophenyl)-6-methylheptan-2-ol

C14H20ClFO — CID 83160800

IUPAC1-(3-chloro-2-fluorophenyl)-6-methylheptan-2-ol
SMILESCC(C)CCCC(O)Cc1cccc(Cl)c1F
InChIInChI=1S/C14H20ClFO/c1-10(2)5-3-7-12(17)9-11-6-4-8-13(15)14(11)16/h4,6,8,10,12,17H,3,5,7,9H2,1-2H3
InChIKeyUEQCEKOBTFKFOV-UHFFFAOYSA-N
MW258.76 g/mol
LogP4.21
Rot. Bonds6

About 1-(3-chloro-2-fluorophenyl)-6-methylheptan-2-ol

1-(3-chloro-2-fluorophenyl)-6-methylheptan-2-ol (PubChem CID 83160800) has the molecular formula C14H20ClFO and a molecular weight of 258.76 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorophenyl)-6-methylheptan-2-ol.

Molecular Properties

Compound Name1-(3-chloro-2-fluorophenyl)-6-methylheptan-2-ol
PubChem CID83160800
Molecular FormulaC14H20ClFO
Molecular Weight258.76 g/mol
Exact Mass258.12
IUPAC Name1-(3-chloro-2-fluorophenyl)-6-methylheptan-2-ol
SMILESCC(C)CCCC(O)Cc1cccc(Cl)c1F
InChIInChI=1S/C14H20ClFO/c1-10(2)5-3-7-12(17)9-11-6-4-8-13(15)14(11)16/h4,6,8,10,12,17H,3,5,7,9H2,1-2H3
InChIKeyUEQCEKOBTFKFOV-UHFFFAOYSA-N
XLogP4.21
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.76
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 82801942
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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorophenyl)-6-methylheptan-2-ol?
The IUPAC name of 1-(3-chloro-2-fluorophenyl)-6-methylheptan-2-ol (CID 83160800) is 1-(3-chloro-2-fluorophenyl)-6-methylheptan-2-ol.
What is the SMILES notation for 1-(3-chloro-2-fluorophenyl)-6-methylheptan-2-ol?
The canonical SMILES for 1-(3-chloro-2-fluorophenyl)-6-methylheptan-2-ol is CC(C)CCCC(O)Cc1cccc(Cl)c1F.
What is the InChIKey of 1-(3-chloro-2-fluorophenyl)-6-methylheptan-2-ol?
The InChIKey is UEQCEKOBTFKFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClFO/c1-10(2)5-3-7-12(17)9-11-6-4-8-13(15)14(11)16/h4,6,8,10,12,17H,3,5,7,9H2,1-2H3.
What are the key properties of 1-(3-chloro-2-fluorophenyl)-6-methylheptan-2-ol?
1-(3-chloro-2-fluorophenyl)-6-methylheptan-2-ol has a molecular weight of 258.76 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-fluorophenyl)-6-methylheptan-2-ol is sourced from PubChem (CID 83160800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).