4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexan-1-one

C18H14F4O — CID 18787931

IUPAC4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexan-1-one
SMILESO=C1CCC(c2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C18H14F4O/c19-15-7-11(10-1-4-13(23)5-2-10)3-6-14(15)12-8-16(20)18(22)17(21)9-12/h3,6-10H,1-2,4-5H2
InChIKeyPWZUHNXKBLRYCU-UHFFFAOYSA-N
MW322.30 g/mol
LogP5.14
Rot. Bonds2

About 4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexan-1-one

4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexan-1-one (PubChem CID 18787931) has the molecular formula C18H14F4O and a molecular weight of 322.30 g/mol. Its IUPAC name is 4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexan-1-one
PubChem CID18787931
Molecular FormulaC18H14F4O
Molecular Weight322.30 g/mol
Exact Mass322.10
IUPAC Name4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexan-1-one
SMILESO=C1CCC(c2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C18H14F4O/c19-15-7-11(10-1-4-13(23)5-2-10)3-6-14(15)12-8-16(20)18(22)17(21)9-12/h3,6-10H,1-2,4-5H2
InChIKeyPWZUHNXKBLRYCU-UHFFFAOYSA-N
XLogP5.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.30
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexan-1-one?
The IUPAC name of 4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexan-1-one (CID 18787931) is 4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexan-1-one.
What is the SMILES notation for 4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexan-1-one?
The canonical SMILES for 4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexan-1-one is O=C1CCC(c2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2)CC1.
What is the InChIKey of 4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexan-1-one?
The InChIKey is PWZUHNXKBLRYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F4O/c19-15-7-11(10-1-4-13(23)5-2-10)3-6-14(15)12-8-16(20)18(22)17(21)9-12/h3,6-10H,1-2,4-5H2.
What are the key properties of 4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexan-1-one?
4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexan-1-one has a molecular weight of 322.30 g/mol, XLogP of 5.14, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexan-1-one is sourced from PubChem (CID 18787931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).