4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazin-3-one

C16H12F3NO3 — CID 1431726

IUPAC4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccccc2N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H12F3NO3/c17-16(18,19)23-12-7-5-11(6-8-12)9-20-13-3-1-2-4-14(13)22-10-15(20)21/h1-8H,9-10H2
InChIKeySQTRYXFUDMFXTP-UHFFFAOYSA-N
MW323.27 g/mol
LogP3.51
Rot. Bonds3

About 4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazin-3-one

4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazin-3-one (PubChem CID 1431726) has the molecular formula C16H12F3NO3 and a molecular weight of 323.27 g/mol. Its IUPAC name is 4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazin-3-one
PubChem CID1431726
Molecular FormulaC16H12F3NO3
Molecular Weight323.27 g/mol
Exact Mass323.08
IUPAC Name4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccccc2N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H12F3NO3/c17-16(18,19)23-12-7-5-11(6-8-12)9-20-13-3-1-2-4-14(13)22-10-15(20)21/h1-8H,9-10H2
InChIKeySQTRYXFUDMFXTP-UHFFFAOYSA-N
XLogP3.51
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.27
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 10718277
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CID 10809876
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CID 1431724
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CID 1088409
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CID 5295598
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CID 724133
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CID 89032
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CID 604828
CID 604828

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazin-3-one (CID 1431726) is 4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazin-3-one is O=C1COc2ccccc2N1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazin-3-one?
The InChIKey is SQTRYXFUDMFXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO3/c17-16(18,19)23-12-7-5-11(6-8-12)9-20-13-3-1-2-4-14(13)22-10-15(20)21/h1-8H,9-10H2.
What are the key properties of 4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazin-3-one?
4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazin-3-one has a molecular weight of 323.27 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 1431726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).