4-[3-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropyl]-4-phenylcyclohexan-1-one

C23H22F6O2 — CID 22293528

IUPAC4-[3-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropyl]-4-phenylcyclohexan-1-one
SMILESO=C1CCC(c2ccccc2)(C(O)CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H22F6O2/c24-22(25,26)17-12-15(13-18(14-17)23(27,28)29)6-7-20(31)21(10-8-19(30)9-11-21)16-4-2-1-3-5-16/h1-5,12-14,20,31H,6-11H2
InChIKeyLMFZXRIFGDXQKI-UHFFFAOYSA-N
MW444.42 g/mol
LogP6.10
Rot. Bonds5

About 4-[3-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropyl]-4-phenylcyclohexan-1-one

4-[3-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropyl]-4-phenylcyclohexan-1-one (PubChem CID 22293528) has the molecular formula C23H22F6O2 and a molecular weight of 444.42 g/mol. Its IUPAC name is 4-[3-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropyl]-4-phenylcyclohexan-1-one.

Molecular Properties

Compound Name4-[3-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropyl]-4-phenylcyclohexan-1-one
PubChem CID22293528
Molecular FormulaC23H22F6O2
Molecular Weight444.42 g/mol
Exact Mass444.15
IUPAC Name4-[3-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropyl]-4-phenylcyclohexan-1-one
SMILESO=C1CCC(c2ccccc2)(C(O)CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H22F6O2/c24-22(25,26)17-12-15(13-18(14-17)23(27,28)29)6-7-20(31)21(10-8-19(30)9-11-21)16-4-2-1-3-5-16/h1-5,12-14,20,31H,6-11H2
InChIKeyLMFZXRIFGDXQKI-UHFFFAOYSA-N
XLogP6.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.42
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropyl]-4-phenylcyclohexan-1-one?
The IUPAC name of 4-[3-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropyl]-4-phenylcyclohexan-1-one (CID 22293528) is 4-[3-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropyl]-4-phenylcyclohexan-1-one.
What is the SMILES notation for 4-[3-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropyl]-4-phenylcyclohexan-1-one?
The canonical SMILES for 4-[3-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropyl]-4-phenylcyclohexan-1-one is O=C1CCC(c2ccccc2)(C(O)CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-[3-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropyl]-4-phenylcyclohexan-1-one?
The InChIKey is LMFZXRIFGDXQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F6O2/c24-22(25,26)17-12-15(13-18(14-17)23(27,28)29)6-7-20(31)21(10-8-19(30)9-11-21)16-4-2-1-3-5-16/h1-5,12-14,20,31H,6-11H2.
What are the key properties of 4-[3-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropyl]-4-phenylcyclohexan-1-one?
4-[3-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropyl]-4-phenylcyclohexan-1-one has a molecular weight of 444.42 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropyl]-4-phenylcyclohexan-1-one is sourced from PubChem (CID 22293528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).