4-[(E)-3,3,3-trifluoroprop-1-enyl]benzene-1,2-diol

C9H7F3O2 — CID 102235179

IUPAC4-[(E)-3,3,3-trifluoroprop-1-enyl]benzene-1,2-diol
SMILESOc1ccc(/C=C/C(F)(F)F)cc1O
InChIInChI=1S/C9H7F3O2/c10-9(11,12)4-3-6-1-2-7(13)8(14)5-6/h1-5,13-14H/b4-3+
InChIKeyYKHOQSAKXPSDAJ-ONEGZZNKSA-N
MW204.15 g/mol
LogP2.67
Rot. Bonds1

About 4-[(E)-3,3,3-trifluoroprop-1-enyl]benzene-1,2-diol

4-[(E)-3,3,3-trifluoroprop-1-enyl]benzene-1,2-diol (PubChem CID 102235179) has the molecular formula C9H7F3O2 and a molecular weight of 204.15 g/mol. Its IUPAC name is 4-[(E)-3,3,3-trifluoroprop-1-enyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(E)-3,3,3-trifluoroprop-1-enyl]benzene-1,2-diol
PubChem CID102235179
Molecular FormulaC9H7F3O2
Molecular Weight204.15 g/mol
Exact Mass204.04
IUPAC Name4-[(E)-3,3,3-trifluoroprop-1-enyl]benzene-1,2-diol
SMILESOc1ccc(/C=C/C(F)(F)F)cc1O
InChIInChI=1S/C9H7F3O2/c10-9(11,12)4-3-6-1-2-7(13)8(14)5-6/h1-5,13-14H/b4-3+
InChIKeyYKHOQSAKXPSDAJ-ONEGZZNKSA-N
XLogP2.67
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.15
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-2-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]ethenyl]benzene-1,2-diol
CID 71680339
1,4-bis(3,3,3-trifluoroprop-1-enyl)benzene
CID 162618541
4-[2-(4-hydroxyphenyl)ethenyl]benzene-1,2-diol
CID 54294164
5-[(Z)-2-(3,4-dihydroxyphenyl)ethenyl]benzene-1,2,3-triol
CID 143585008
4-[2-(2-hydroxyphenyl)ethenyl]benzene-1,2-diol
CID 54133293
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043
4-[2-[4-[[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]diazenyl]phenyl]ethenyl]benzene-1,2-diol
CID 136610654
(Z)-3-(3,4-dihydroxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 122707388
4-(2-pyridin-4-ylethenyl)benzene-1,2-diol;hydrobromide
CID 173142705
acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195
3-(3,4-dihydroxyphenyl)prop-2-enethioic S-acid
CID 78183914
2-methyl-4-(3,3,3-trifluoroprop-1-enyl)benzamide
CID 74319750

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3,3,3-trifluoroprop-1-enyl]benzene-1,2-diol?
The IUPAC name of 4-[(E)-3,3,3-trifluoroprop-1-enyl]benzene-1,2-diol (CID 102235179) is 4-[(E)-3,3,3-trifluoroprop-1-enyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(E)-3,3,3-trifluoroprop-1-enyl]benzene-1,2-diol?
The canonical SMILES for 4-[(E)-3,3,3-trifluoroprop-1-enyl]benzene-1,2-diol is Oc1ccc(/C=C/C(F)(F)F)cc1O.
What is the InChIKey of 4-[(E)-3,3,3-trifluoroprop-1-enyl]benzene-1,2-diol?
The InChIKey is YKHOQSAKXPSDAJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H7F3O2/c10-9(11,12)4-3-6-1-2-7(13)8(14)5-6/h1-5,13-14H/b4-3+.
What are the key properties of 4-[(E)-3,3,3-trifluoroprop-1-enyl]benzene-1,2-diol?
4-[(E)-3,3,3-trifluoroprop-1-enyl]benzene-1,2-diol has a molecular weight of 204.15 g/mol, XLogP of 2.67, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3,3,3-trifluoroprop-1-enyl]benzene-1,2-diol is sourced from PubChem (CID 102235179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).