bis(2-cyclobutyl-3,4,5-trifluorophenyl)methanone

C21H16F6O — CID 73011573

IUPACbis(2-cyclobutyl-3,4,5-trifluorophenyl)methanone
SMILESO=C(c1cc(F)c(F)c(F)c1C1CCC1)c1cc(F)c(F)c(F)c1C1CCC1
InChIInChI=1S/C21H16F6O/c22-13-7-11(15(9-3-1-4-9)19(26)17(13)24)21(28)12-8-14(23)18(25)20(27)16(12)10-5-2-6-10/h7-10H,1-6H2
InChIKeyPFMDBNLHKLXJGV-UHFFFAOYSA-N
MW398.35 g/mol
LogP6.29
Rot. Bonds4

About bis(2-cyclobutyl-3,4,5-trifluorophenyl)methanone

bis(2-cyclobutyl-3,4,5-trifluorophenyl)methanone (PubChem CID 73011573) has the molecular formula C21H16F6O and a molecular weight of 398.35 g/mol. Its IUPAC name is bis(2-cyclobutyl-3,4,5-trifluorophenyl)methanone.

Molecular Properties

Compound Namebis(2-cyclobutyl-3,4,5-trifluorophenyl)methanone
PubChem CID73011573
Molecular FormulaC21H16F6O
Molecular Weight398.35 g/mol
Exact Mass398.11
IUPAC Namebis(2-cyclobutyl-3,4,5-trifluorophenyl)methanone
SMILESO=C(c1cc(F)c(F)c(F)c1C1CCC1)c1cc(F)c(F)c(F)c1C1CCC1
InChIInChI=1S/C21H16F6O/c22-13-7-11(15(9-3-1-4-9)19(26)17(13)24)21(28)12-8-14(23)18(25)20(27)16(12)10-5-2-6-10/h7-10H,1-6H2
InChIKeyPFMDBNLHKLXJGV-UHFFFAOYSA-N
XLogP6.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.35
LogP ≤ 56.29
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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Related Compounds

bis(2-cyclobutyl-3,4-difluorophenyl)methanone
CID 73011575
(2-cyclobutylphenyl)-(3,4,5-trifluorophenyl)methanone
CID 114601779
(4-cyclobutylphenyl)-(2,3,4-trifluorophenyl)methanone
CID 115807772
bis(2-cyclopropyl-3-fluorophenyl)methanone
CID 73011767
2-cyclobutyl-3-fluorobenzamide
CID 89477243
bis(2-cyclobutyl-3,4-dimethylphenyl)methanone
CID 73011576
2-[4-[(6-chloro-2-methylpyrimidin-4-yl)amino]cyclohexyl]-3,4,5-trifluorobenzamide
CID 141129528
bis[2-(bromomethyl)-3,4,5-trifluorophenyl]methanone
CID 139698700
6-bicyclo[3.1.0]hexanyl-(2,3,4-trifluorophenyl)methanone
CID 114971689
fluoro 2-cyclohexyl-3-fluorobenzoate
CID 174798429
2,3,4,5-tetrafluorobenzoic acid;tetrahydrofluoride
CID 175062708
(2,3,4,6-tetrafluorophenyl) cyclobutanecarboxylate
CID 145241996

Frequently Asked Questions

What is the IUPAC name of bis(2-cyclobutyl-3,4,5-trifluorophenyl)methanone?
The IUPAC name of bis(2-cyclobutyl-3,4,5-trifluorophenyl)methanone (CID 73011573) is bis(2-cyclobutyl-3,4,5-trifluorophenyl)methanone.
What is the SMILES notation for bis(2-cyclobutyl-3,4,5-trifluorophenyl)methanone?
The canonical SMILES for bis(2-cyclobutyl-3,4,5-trifluorophenyl)methanone is O=C(c1cc(F)c(F)c(F)c1C1CCC1)c1cc(F)c(F)c(F)c1C1CCC1.
What is the InChIKey of bis(2-cyclobutyl-3,4,5-trifluorophenyl)methanone?
The InChIKey is PFMDBNLHKLXJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F6O/c22-13-7-11(15(9-3-1-4-9)19(26)17(13)24)21(28)12-8-14(23)18(25)20(27)16(12)10-5-2-6-10/h7-10H,1-6H2.
What are the key properties of bis(2-cyclobutyl-3,4,5-trifluorophenyl)methanone?
bis(2-cyclobutyl-3,4,5-trifluorophenyl)methanone has a molecular weight of 398.35 g/mol, XLogP of 6.29, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-cyclobutyl-3,4,5-trifluorophenyl)methanone is sourced from PubChem (CID 73011573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).