1-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trifluorophenyl)propan-1-one

C16H10F6O — CID 24726631

IUPAC1-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trifluorophenyl)propan-1-one
SMILESO=C(CCc1cc(F)c(F)c(F)c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H10F6O/c17-12-7-9(8-13(18)15(12)19)1-6-14(23)10-2-4-11(5-3-10)16(20,21)22/h2-5,7-8H,1,6H2
InChIKeyULDHWBLQGOZMDK-UHFFFAOYSA-N
MW332.24 g/mol
LogP4.94
Rot. Bonds4

About 1-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trifluorophenyl)propan-1-one

1-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trifluorophenyl)propan-1-one (PubChem CID 24726631) has the molecular formula C16H10F6O and a molecular weight of 332.24 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trifluorophenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trifluorophenyl)propan-1-one
PubChem CID24726631
Molecular FormulaC16H10F6O
Molecular Weight332.24 g/mol
Exact Mass332.06
IUPAC Name1-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trifluorophenyl)propan-1-one
SMILESO=C(CCc1cc(F)c(F)c(F)c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H10F6O/c17-12-7-9(8-13(18)15(12)19)1-6-14(23)10-2-4-11(5-3-10)16(20,21)22/h2-5,7-8H,1,6H2
InChIKeyULDHWBLQGOZMDK-UHFFFAOYSA-N
XLogP4.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 54.94
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 1-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trifluorophenyl)propan-1-one?
The IUPAC name of 1-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trifluorophenyl)propan-1-one (CID 24726631) is 1-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trifluorophenyl)propan-1-one.
What is the SMILES notation for 1-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trifluorophenyl)propan-1-one?
The canonical SMILES for 1-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trifluorophenyl)propan-1-one is O=C(CCc1cc(F)c(F)c(F)c1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trifluorophenyl)propan-1-one?
The InChIKey is ULDHWBLQGOZMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F6O/c17-12-7-9(8-13(18)15(12)19)1-6-14(23)10-2-4-11(5-3-10)16(20,21)22/h2-5,7-8H,1,6H2.
What are the key properties of 1-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trifluorophenyl)propan-1-one?
1-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trifluorophenyl)propan-1-one has a molecular weight of 332.24 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trifluorophenyl)propan-1-one is sourced from PubChem (CID 24726631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).