1-(3-chloro-2-fluorophenyl)-4-methylheptan-2-ol

C14H20ClFO — CID 82801942

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

About 1-(3-chloro-2-fluorophenyl)-4-methylheptan-2-ol

1-(3-chloro-2-fluorophenyl)-4-methylheptan-2-ol (PubChem CID 82801942) has the molecular formula C14H20ClFO and a molecular weight of 258.76 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorophenyl)-4-methylheptan-2-ol.

Molecular Properties

Compound Name1-(3-chloro-2-fluorophenyl)-4-methylheptan-2-ol
PubChem CID82801942
Molecular FormulaC14H20ClFO
Molecular Weight258.76 g/mol
Exact Mass258.12
IUPAC Name1-(3-chloro-2-fluorophenyl)-4-methylheptan-2-ol
SMILESCCCC(C)CC(O)Cc1cccc(Cl)c1F
InChIInChI=1S/C14H20ClFO/c1-3-5-10(2)8-12(17)9-11-6-4-7-13(15)14(11)16/h4,6-7,10,12,17H,3,5,8-9H2,1-2H3
InChIKeyXXQIURBCCXGOKY-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 83160800
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CID 102862274
1-(3-chloro-2-fluorophenyl)hex-4-yn-2-ol
CID 82802719
1-(3-chloro-2-fluorophenyl)-3-(2,3-difluorophenyl)propan-2-ol
CID 82806467
1-(3-chloro-2-fluorophenyl)-3-methylbutan-2-ol
CID 82803053
1-(3-bromo-2-methylpropyl)-3-chloro-2-fluorobenzene
CID 102863780
1-(3-chloro-2-fluorophenyl)butane-2,3-diol
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CID 82803418

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorophenyl)-4-methylheptan-2-ol?
The IUPAC name of 1-(3-chloro-2-fluorophenyl)-4-methylheptan-2-ol (CID 82801942) is 1-(3-chloro-2-fluorophenyl)-4-methylheptan-2-ol.
What is the SMILES notation for 1-(3-chloro-2-fluorophenyl)-4-methylheptan-2-ol?
The canonical SMILES for 1-(3-chloro-2-fluorophenyl)-4-methylheptan-2-ol is CCCC(C)CC(O)Cc1cccc(Cl)c1F.
What is the InChIKey of 1-(3-chloro-2-fluorophenyl)-4-methylheptan-2-ol?
The InChIKey is XXQIURBCCXGOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClFO/c1-3-5-10(2)8-12(17)9-11-6-4-7-13(15)14(11)16/h4,6-7,10,12,17H,3,5,8-9H2,1-2H3.
What are the key properties of 1-(3-chloro-2-fluorophenyl)-4-methylheptan-2-ol?
1-(3-chloro-2-fluorophenyl)-4-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)-4-methylheptan-2-ol is sourced from PubChem (CID 82801942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).