1-[5-[1-[3-(trifluoromethyl)phenoxy]ethyl]pyrazol-1-yl]ethanone

C14H13F3N2O2 — CID 2764698

IUPAC1-[5-[1-[3-(trifluoromethyl)phenoxy]ethyl]pyrazol-1-yl]ethanone
SMILESCC(=O)n1nccc1C(C)Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H13F3N2O2/c1-9(13-6-7-18-19(13)10(2)20)21-12-5-3-4-11(8-12)14(15,16)17/h3-9H,1-2H3
InChIKeyPDIYCTRPRHTZQH-UHFFFAOYSA-N
MW298.26 g/mol
LogP3.70
Rot. Bonds3

About 1-[5-[1-[3-(trifluoromethyl)phenoxy]ethyl]pyrazol-1-yl]ethanone

1-[5-[1-[3-(trifluoromethyl)phenoxy]ethyl]pyrazol-1-yl]ethanone (PubChem CID 2764698) has the molecular formula C14H13F3N2O2 and a molecular weight of 298.26 g/mol. Its IUPAC name is 1-[5-[1-[3-(trifluoromethyl)phenoxy]ethyl]pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-[1-[3-(trifluoromethyl)phenoxy]ethyl]pyrazol-1-yl]ethanone
PubChem CID2764698
Molecular FormulaC14H13F3N2O2
Molecular Weight298.26 g/mol
Exact Mass298.09
IUPAC Name1-[5-[1-[3-(trifluoromethyl)phenoxy]ethyl]pyrazol-1-yl]ethanone
SMILESCC(=O)n1nccc1C(C)Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H13F3N2O2/c1-9(13-6-7-18-19(13)10(2)20)21-12-5-3-4-11(8-12)14(15,16)17/h3-9H,1-2H3
InChIKeyPDIYCTRPRHTZQH-UHFFFAOYSA-N
XLogP3.70
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-[3-(trifluoromethyl)phenoxy]butan-2-one
CID 6934258
2-[3-(trifluoromethyl)phenoxy]propanamide
CID 57207149
2-[3-(trifluoromethyl)phenoxy]pentan-3-one
CID 64868237
tert-butyl 2-[3-(trifluoromethyl)phenoxy]propanoate
CID 66339372
1-chloro-3-[1-[3-(trifluoromethyl)phenoxy]ethyl]benzene
CID 174048079
1-(difluoromethoxy)-3-(trifluoromethyl)benzene
CID 13405100
(2R)-2-phenoxy-N-[3-(trifluoromethyl)phenyl]propanamide
CID 879678
1-[3-(trifluoromethyl)phenoxy]propan-2-one
CID 14574936
(2S)-N-[(1R)-1-pyridin-4-ylethyl]-2-[3-(trifluoromethyl)phenoxy]propanamide
CID 40636207
[3-(trifluoromethyl)phenyl] 2-methylprop-2-enoate
CID 72524575
1-pentan-2-yloxy-3-(trifluoromethyl)benzene
CID 54046925
N-methyl-2-[3-(trifluoromethyl)phenoxy]butan-1-amine
CID 62456852

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-[3-(trifluoromethyl)phenoxy]ethyl]pyrazol-1-yl]ethanone?
The IUPAC name of 1-[5-[1-[3-(trifluoromethyl)phenoxy]ethyl]pyrazol-1-yl]ethanone (CID 2764698) is 1-[5-[1-[3-(trifluoromethyl)phenoxy]ethyl]pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[5-[1-[3-(trifluoromethyl)phenoxy]ethyl]pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[5-[1-[3-(trifluoromethyl)phenoxy]ethyl]pyrazol-1-yl]ethanone is CC(=O)n1nccc1C(C)Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[5-[1-[3-(trifluoromethyl)phenoxy]ethyl]pyrazol-1-yl]ethanone?
The InChIKey is PDIYCTRPRHTZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2/c1-9(13-6-7-18-19(13)10(2)20)21-12-5-3-4-11(8-12)14(15,16)17/h3-9H,1-2H3.
What are the key properties of 1-[5-[1-[3-(trifluoromethyl)phenoxy]ethyl]pyrazol-1-yl]ethanone?
1-[5-[1-[3-(trifluoromethyl)phenoxy]ethyl]pyrazol-1-yl]ethanone has a molecular weight of 298.26 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-[3-(trifluoromethyl)phenoxy]ethyl]pyrazol-1-yl]ethanone is sourced from PubChem (CID 2764698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).