8-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2,3,4,5-tetrahydro-1-benzoxepine

C24H21F3O2 — CID 143541189

IUPAC8-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2,3,4,5-tetrahydro-1-benzoxepine
SMILESFC(F)(F)c1ccc(-c2cccc(COc3ccc4c(c3)OCCCC4)c2)cc1
InChIInChI=1S/C24H21F3O2/c25-24(26,27)21-10-7-18(8-11-21)20-6-3-4-17(14-20)16-29-22-12-9-19-5-1-2-13-28-23(19)15-22/h3-4,6-12,14-15H,1-2,5,13,16H2
InChIKeyADQDLOUGHXOWKZ-UHFFFAOYSA-N
MW398.42 g/mol
LogP6.67
Rot. Bonds4

About 8-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2,3,4,5-tetrahydro-1-benzoxepine

8-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2,3,4,5-tetrahydro-1-benzoxepine (PubChem CID 143541189) has the molecular formula C24H21F3O2 and a molecular weight of 398.42 g/mol. Its IUPAC name is 8-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2,3,4,5-tetrahydro-1-benzoxepine.

Molecular Properties

Compound Name8-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2,3,4,5-tetrahydro-1-benzoxepine
PubChem CID143541189
Molecular FormulaC24H21F3O2
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name8-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2,3,4,5-tetrahydro-1-benzoxepine
SMILESFC(F)(F)c1ccc(-c2cccc(COc3ccc4c(c3)OCCCC4)c2)cc1
InChIInChI=1S/C24H21F3O2/c25-24(26,27)21-10-7-18(8-11-21)20-6-3-4-17(14-20)16-29-22-12-9-19-5-1-2-13-28-23(19)15-22/h3-4,6-12,14-15H,1-2,5,13,16H2
InChIKeyADQDLOUGHXOWKZ-UHFFFAOYSA-N
XLogP6.67
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.42
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 8-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2,3,4,5-tetrahydro-1-benzoxepine with MolForge

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Related Compounds

2-[5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 58990641
2-methyl-1-nitro-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzene
CID 71378325
methyl 2-[2-oxo-6-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-3,4-dihydro-1H-naphthalen-1-yl]acetate
CID 58990590
2-[[3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione
CID 11487548
(3S)-3-(5-methyl-1,2-oxazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
CID 59300623
1-tert-butyl-4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]benzene
CID 69208043
sodium;hydride;(3S)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 173102427
(3R)-3-(1,2-oxazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
CID 24897466
4-methoxy-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoic acid
CID 70932376
4-[[4-(trifluoromethyl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]thiophene
CID 141057638
5-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]cyclohexa-1,3-diene-1-carbaldehyde
CID 162584512
1-methyl-5-[1-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butyl]-1,2,4-triazole
CID 143338459

Frequently Asked Questions

What is the IUPAC name of 8-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2,3,4,5-tetrahydro-1-benzoxepine?
The IUPAC name of 8-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2,3,4,5-tetrahydro-1-benzoxepine (CID 143541189) is 8-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2,3,4,5-tetrahydro-1-benzoxepine.
What is the SMILES notation for 8-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2,3,4,5-tetrahydro-1-benzoxepine?
The canonical SMILES for 8-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2,3,4,5-tetrahydro-1-benzoxepine is FC(F)(F)c1ccc(-c2cccc(COc3ccc4c(c3)OCCCC4)c2)cc1.
What is the InChIKey of 8-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2,3,4,5-tetrahydro-1-benzoxepine?
The InChIKey is ADQDLOUGHXOWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3O2/c25-24(26,27)21-10-7-18(8-11-21)20-6-3-4-17(14-20)16-29-22-12-9-19-5-1-2-13-28-23(19)15-22/h3-4,6-12,14-15H,1-2,5,13,16H2.
What are the key properties of 8-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2,3,4,5-tetrahydro-1-benzoxepine?
8-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2,3,4,5-tetrahydro-1-benzoxepine has a molecular weight of 398.42 g/mol, XLogP of 6.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2,3,4,5-tetrahydro-1-benzoxepine is sourced from PubChem (CID 143541189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).