1-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chlorophenyl)octan-1-ol

C22H23ClF6O — CID 70691000

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chlorophenyl)octan-1-ol
SMILESCCCCCCCC(O)(c1cccc(Cl)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H23ClF6O/c1-2-3-4-5-6-10-20(30,15-8-7-9-19(23)14-15)16-11-17(21(24,25)26)13-18(12-16)22(27,28)29/h7-9,11-14,30H,2-6,10H2,1H3
InChIKeyXFQMBFHZWJPAFM-UHFFFAOYSA-N
MW452.87 g/mol
LogP7.97
Rot. Bonds8

About 1-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chlorophenyl)octan-1-ol

1-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chlorophenyl)octan-1-ol (PubChem CID 70691000) has the molecular formula C22H23ClF6O and a molecular weight of 452.87 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chlorophenyl)octan-1-ol.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chlorophenyl)octan-1-ol
PubChem CID70691000
Molecular FormulaC22H23ClF6O
Molecular Weight452.87 g/mol
Exact Mass452.13
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chlorophenyl)octan-1-ol
SMILESCCCCCCCC(O)(c1cccc(Cl)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H23ClF6O/c1-2-3-4-5-6-10-20(30,15-8-7-9-19(23)14-15)16-11-17(21(24,25)26)13-18(12-16)22(27,28)29/h7-9,11-14,30H,2-6,10H2,1H3
InChIKeyXFQMBFHZWJPAFM-UHFFFAOYSA-N
XLogP7.97
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.87
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chlorophenyl)octan-1-ol?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chlorophenyl)octan-1-ol (CID 70691000) is 1-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chlorophenyl)octan-1-ol.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chlorophenyl)octan-1-ol?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chlorophenyl)octan-1-ol is CCCCCCCC(O)(c1cccc(Cl)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chlorophenyl)octan-1-ol?
The InChIKey is XFQMBFHZWJPAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF6O/c1-2-3-4-5-6-10-20(30,15-8-7-9-19(23)14-15)16-11-17(21(24,25)26)13-18(12-16)22(27,28)29/h7-9,11-14,30H,2-6,10H2,1H3.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chlorophenyl)octan-1-ol?
1-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chlorophenyl)octan-1-ol has a molecular weight of 452.87 g/mol, XLogP of 7.97, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chlorophenyl)octan-1-ol is sourced from PubChem (CID 70691000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).