(E)-3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid

C17H10F6O2 — CID 134621672

IUPAC(E)-3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1c(-c2ccccc2C(F)(F)F)cccc1C(F)(F)F
InChIInChI=1S/C17H10F6O2/c18-16(19,20)13-6-2-1-4-11(13)10-5-3-7-14(17(21,22)23)12(10)8-9-15(24)25/h1-9H,(H,24,25)/b9-8+
InChIKeyGALRNQAHFSNFIO-CMDGGOBGSA-N
MW360.25 g/mol
LogP5.49
Rot. Bonds3

About (E)-3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid

(E)-3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid (PubChem CID 134621672) has the molecular formula C17H10F6O2 and a molecular weight of 360.25 g/mol. Its IUPAC name is (E)-3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid
PubChem CID134621672
Molecular FormulaC17H10F6O2
Molecular Weight360.25 g/mol
Exact Mass360.06
IUPAC Name(E)-3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1c(-c2ccccc2C(F)(F)F)cccc1C(F)(F)F
InChIInChI=1S/C17H10F6O2/c18-16(19,20)13-6-2-1-4-11(13)10-5-3-7-14(17(21,22)23)12(10)8-9-15(24)25/h1-9H,(H,24,25)/b9-8+
InChIKeyGALRNQAHFSNFIO-CMDGGOBGSA-N
XLogP5.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.25
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2-hydroxy-6-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 134650042
3-[2-bromo-6-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 131869163
(E)-3-[2-iodo-6-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 134650038
3-[2-methoxy-6-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 131869157
3-[2-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 75177372
(E)-3-[3-chloro-5-[2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid
CID 134622238
3-[2-(1-bromo-2-oxopropyl)-6-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 170837348
1-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]benzene
CID 3013906
(E)-3-[2-iodo-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 134650049
(E)-3-[4-iodo-2,6-bis(trifluoromethyl)phenyl]prop-2-enoic acid
CID 119003651
3-[2-amino-6-(trifluoromethyl)phenyl]prop-2-enamide
CID 169482319
(E)-3-[6-hydroxy-2,3-bis(trifluoromethyl)phenyl]prop-2-enoic acid
CID 119000940

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid (CID 134621672) is (E)-3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1c(-c2ccccc2C(F)(F)F)cccc1C(F)(F)F.
What is the InChIKey of (E)-3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid?
The InChIKey is GALRNQAHFSNFIO-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H10F6O2/c18-16(19,20)13-6-2-1-4-11(13)10-5-3-7-14(17(21,22)23)12(10)8-9-15(24)25/h1-9H,(H,24,25)/b9-8+.
What are the key properties of (E)-3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid?
(E)-3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid has a molecular weight of 360.25 g/mol, XLogP of 5.49, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 134621672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).