oxan-4-yl-(2,4,5-trifluorophenyl)methanone

C12H11F3O2 — CID 103301496

IUPACoxan-4-yl-(2,4,5-trifluorophenyl)methanone
SMILESO=C(c1cc(F)c(F)cc1F)C1CCOCC1
InChIInChI=1S/C12H11F3O2/c13-9-6-11(15)10(14)5-8(9)12(16)7-1-3-17-4-2-7/h5-7H,1-4H2
InChIKeyLCNCSGPRNVVGEH-UHFFFAOYSA-N
MW244.21 g/mol
LogP2.71
Rot. Bonds2

About oxan-4-yl-(2,4,5-trifluorophenyl)methanone

oxan-4-yl-(2,4,5-trifluorophenyl)methanone (PubChem CID 103301496) has the molecular formula C12H11F3O2 and a molecular weight of 244.21 g/mol. Its IUPAC name is oxan-4-yl-(2,4,5-trifluorophenyl)methanone.

Molecular Properties

Compound Nameoxan-4-yl-(2,4,5-trifluorophenyl)methanone
PubChem CID103301496
Molecular FormulaC12H11F3O2
Molecular Weight244.21 g/mol
Exact Mass244.07
IUPAC Nameoxan-4-yl-(2,4,5-trifluorophenyl)methanone
SMILESO=C(c1cc(F)c(F)cc1F)C1CCOCC1
InChIInChI=1S/C12H11F3O2/c13-9-6-11(15)10(14)5-8(9)12(16)7-1-3-17-4-2-7/h5-7H,1-4H2
InChIKeyLCNCSGPRNVVGEH-UHFFFAOYSA-N
XLogP2.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(3,5-difluorophenyl)-(oxan-4-yl)methanone
CID 63936069
(2-aminophenyl)-(oxan-4-yl)methanone
CID 64834175
(3-fluoro-4-methylphenyl)-(oxan-4-yl)methanone
CID 63935252
(4-chloro-2,5-difluorophenyl)-(oxan-3-yl)methanone
CID 107138527
[3-fluoro-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methanone
CID 107288167
cyclopentyl-(2,5-difluoro-4-methoxyphenyl)methanone
CID 82647770
(2-bromophenyl)-(oxan-4-yl)methanone
CID 63936269
2-(2,4,5-trifluorobenzoyl)cyclopentane-1-carboxylic acid
CID 103301548
N-(3,4-difluorophenyl)oxane-4-carboxamide
CID 31963323
5-amino-2,4-difluoro-N-methyl-N-(oxan-4-ylmethyl)benzamide
CID 63726220
(4-bromothiophen-3-yl)-(oxan-4-yl)methanone
CID 79596494
(5-chloro-2-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 114885073

Frequently Asked Questions

What is the IUPAC name of oxan-4-yl-(2,4,5-trifluorophenyl)methanone?
The IUPAC name of oxan-4-yl-(2,4,5-trifluorophenyl)methanone (CID 103301496) is oxan-4-yl-(2,4,5-trifluorophenyl)methanone.
What is the SMILES notation for oxan-4-yl-(2,4,5-trifluorophenyl)methanone?
The canonical SMILES for oxan-4-yl-(2,4,5-trifluorophenyl)methanone is O=C(c1cc(F)c(F)cc1F)C1CCOCC1.
What is the InChIKey of oxan-4-yl-(2,4,5-trifluorophenyl)methanone?
The InChIKey is LCNCSGPRNVVGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O2/c13-9-6-11(15)10(14)5-8(9)12(16)7-1-3-17-4-2-7/h5-7H,1-4H2.
What are the key properties of oxan-4-yl-(2,4,5-trifluorophenyl)methanone?
oxan-4-yl-(2,4,5-trifluorophenyl)methanone has a molecular weight of 244.21 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl-(2,4,5-trifluorophenyl)methanone is sourced from PubChem (CID 103301496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).