4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,4-oxazepan-5-one

C13H13F4NO2 — CID 72903820

IUPAC4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,4-oxazepan-5-one
SMILESO=C1CCOCCN1Cc1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C13H13F4NO2/c14-11-7-9(1-2-10(11)13(15,16)17)8-18-4-6-20-5-3-12(18)19/h1-2,7H,3-6,8H2
InChIKeyZRFIWTYFMPWWSX-UHFFFAOYSA-N
MW291.24 g/mol
LogP2.59
Rot. Bonds2

About 4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,4-oxazepan-5-one

4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,4-oxazepan-5-one (PubChem CID 72903820) has the molecular formula C13H13F4NO2 and a molecular weight of 291.24 g/mol. Its IUPAC name is 4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,4-oxazepan-5-one.

Molecular Properties

Compound Name4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,4-oxazepan-5-one
PubChem CID72903820
Molecular FormulaC13H13F4NO2
Molecular Weight291.24 g/mol
Exact Mass291.09
IUPAC Name4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,4-oxazepan-5-one
SMILESO=C1CCOCCN1Cc1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C13H13F4NO2/c14-11-7-9(1-2-10(11)13(15,16)17)8-18-4-6-20-5-3-12(18)19/h1-2,7H,3-6,8H2
InChIKeyZRFIWTYFMPWWSX-UHFFFAOYSA-N
XLogP2.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.24
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,4-oxazepan-5-one?
The IUPAC name of 4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,4-oxazepan-5-one (CID 72903820) is 4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,4-oxazepan-5-one.
What is the SMILES notation for 4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,4-oxazepan-5-one?
The canonical SMILES for 4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,4-oxazepan-5-one is O=C1CCOCCN1Cc1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of 4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,4-oxazepan-5-one?
The InChIKey is ZRFIWTYFMPWWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4NO2/c14-11-7-9(1-2-10(11)13(15,16)17)8-18-4-6-20-5-3-12(18)19/h1-2,7H,3-6,8H2.
What are the key properties of 4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,4-oxazepan-5-one?
4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,4-oxazepan-5-one has a molecular weight of 291.24 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,4-oxazepan-5-one is sourced from PubChem (CID 72903820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).