4-[(3-chloro-2-fluorophenyl)methyl]heptan-4-ol

C14H20ClFO — CID 102857067

IUPAC4-[(3-chloro-2-fluorophenyl)methyl]heptan-4-ol
SMILESCCCC(O)(CCC)Cc1cccc(Cl)c1F
InChIInChI=1S/C14H20ClFO/c1-3-8-14(17,9-4-2)10-11-6-5-7-12(15)13(11)16/h5-7,17H,3-4,8-10H2,1-2H3
InChIKeyRFIRCCPEAOYNGK-UHFFFAOYSA-N
MW258.76 g/mol
LogP4.35
Rot. Bonds6

About 4-[(3-chloro-2-fluorophenyl)methyl]heptan-4-ol

4-[(3-chloro-2-fluorophenyl)methyl]heptan-4-ol (PubChem CID 102857067) has the molecular formula C14H20ClFO and a molecular weight of 258.76 g/mol. Its IUPAC name is 4-[(3-chloro-2-fluorophenyl)methyl]heptan-4-ol.

Molecular Properties

Compound Name4-[(3-chloro-2-fluorophenyl)methyl]heptan-4-ol
PubChem CID102857067
Molecular FormulaC14H20ClFO
Molecular Weight258.76 g/mol
Exact Mass258.12
IUPAC Name4-[(3-chloro-2-fluorophenyl)methyl]heptan-4-ol
SMILESCCCC(O)(CCC)Cc1cccc(Cl)c1F
InChIInChI=1S/C14H20ClFO/c1-3-8-14(17,9-4-2)10-11-6-5-7-12(15)13(11)16/h5-7,17H,3-4,8-10H2,1-2H3
InChIKeyRFIRCCPEAOYNGK-UHFFFAOYSA-N
XLogP4.35
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 ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(3-chloro-2-fluorophenyl)methyl]-2-ethylpropane-1,3-diol
CID 102863931
N-tert-butyl-2-[(3-chloro-2-fluorophenyl)methyl]-2-methylpentan-1-amine
CID 102858809
1-chloro-3-[3-chloro-2-(chloromethyl)-2-methylpropyl]-2-fluorobenzene
CID 102863972
2-[(3-chloro-2-fluorophenyl)methyl]-2-(2-methylpropyl)propane-1,3-diol
CID 102863925
4-(3-chloro-2-fluorophenyl)-3,3-dimethyl-N-propan-2-ylbutan-1-amine
CID 102864418
3-(aminomethyl)-4-(3-chloro-2-fluorophenyl)-3-methylbutan-2-ol
CID 102863427
1-(3-chloro-2-fluorophenyl)butane-2,3-diol
CID 103452798
1-(3-chloro-2-fluorophenyl)-3-methylbutan-2-ol
CID 82803053
(2R)-2-amino-1-(3-chloro-2-fluorophenyl)-3-methyl-4-phenylbutan-2-ol
CID 67674348
2-[(3-chloro-2-fluorophenyl)methylamino]-2-methylpentanoic acid
CID 114489048
1-(3-chloro-2-fluorophenyl)pentane-2,3-diol
CID 103454687
2-(2-bromophenyl)-1-(3-chloro-2-fluorophenyl)propan-2-ol
CID 102856814

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-2-fluorophenyl)methyl]heptan-4-ol?
The IUPAC name of 4-[(3-chloro-2-fluorophenyl)methyl]heptan-4-ol (CID 102857067) is 4-[(3-chloro-2-fluorophenyl)methyl]heptan-4-ol.
What is the SMILES notation for 4-[(3-chloro-2-fluorophenyl)methyl]heptan-4-ol?
The canonical SMILES for 4-[(3-chloro-2-fluorophenyl)methyl]heptan-4-ol is CCCC(O)(CCC)Cc1cccc(Cl)c1F.
What is the InChIKey of 4-[(3-chloro-2-fluorophenyl)methyl]heptan-4-ol?
The InChIKey is RFIRCCPEAOYNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClFO/c1-3-8-14(17,9-4-2)10-11-6-5-7-12(15)13(11)16/h5-7,17H,3-4,8-10H2,1-2H3.
What are the key properties of 4-[(3-chloro-2-fluorophenyl)methyl]heptan-4-ol?
4-[(3-chloro-2-fluorophenyl)methyl]heptan-4-ol has a molecular weight of 258.76 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-2-fluorophenyl)methyl]heptan-4-ol is sourced from PubChem (CID 102857067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).