4-[(Z)-2-[3,5-bis(trifluoromethyl)phenyl]-1-cyanoethenyl]benzoic acid

C18H9F6NO2 — CID 102527853

IUPAC4-[(Z)-2-[3,5-bis(trifluoromethyl)phenyl]-1-cyanoethenyl]benzoic acid
SMILESN#C/C(=C\c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C18H9F6NO2/c19-17(20,21)14-6-10(7-15(8-14)18(22,23)24)5-13(9-25)11-1-3-12(4-2-11)16(26)27/h1-8H,(H,26,27)/b13-5+
InChIKeyLPSPVXULMJXGGS-WLRTZDKTSA-N
MW385.26 g/mol
LogP5.49
Rot. Bonds3

About 4-[(Z)-2-[3,5-bis(trifluoromethyl)phenyl]-1-cyanoethenyl]benzoic acid

4-[(Z)-2-[3,5-bis(trifluoromethyl)phenyl]-1-cyanoethenyl]benzoic acid (PubChem CID 102527853) has the molecular formula C18H9F6NO2 and a molecular weight of 385.26 g/mol. Its IUPAC name is 4-[(Z)-2-[3,5-bis(trifluoromethyl)phenyl]-1-cyanoethenyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-2-[3,5-bis(trifluoromethyl)phenyl]-1-cyanoethenyl]benzoic acid
PubChem CID102527853
Molecular FormulaC18H9F6NO2
Molecular Weight385.26 g/mol
Exact Mass385.05
IUPAC Name4-[(Z)-2-[3,5-bis(trifluoromethyl)phenyl]-1-cyanoethenyl]benzoic acid
SMILESN#C/C(=C\c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C18H9F6NO2/c19-17(20,21)14-6-10(7-15(8-14)18(22,23)24)5-13(9-25)11-1-3-12(4-2-11)16(26)27/h1-8H,(H,26,27)/b13-5+
InChIKeyLPSPVXULMJXGGS-WLRTZDKTSA-N
XLogP5.49
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.26
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(Z)-2-(4-carboxyphenyl)-2-cyanoethenyl]benzoic acid
CID 6256221
[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3,5-bis(trifluoromethyl)benzoate
CID 39112779
3-[3,5-bis(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
CID 137318970
4-[(Z)-1-cyano-2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]benzoic acid
CID 2235333
(Z)-3-(3,5-ditert-butylphenyl)-2-pyridin-4-ylprop-2-enenitrile
CID 22904113
4-[1-cyano-2-[4-(diethylamino)phenyl]ethenyl]benzoic acid
CID 3535833
2-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 2795844
4-[(Z)-2-(3-chloro-4,5-diethoxyphenyl)-1-cyanoethenyl]benzoic acid
CID 2240961
3-(4-carboxyphenyl)-5-(trifluoromethyl)benzoic acid
CID 53226200
(E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 124549989
4-[[2,6-dichloro-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]methyl]benzoic acid
CID 21374957
4-[(Z)-2-(5-bromothiophen-2-yl)-1-cyanoethenyl]benzoic acid
CID 2243011

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-[3,5-bis(trifluoromethyl)phenyl]-1-cyanoethenyl]benzoic acid?
The IUPAC name of 4-[(Z)-2-[3,5-bis(trifluoromethyl)phenyl]-1-cyanoethenyl]benzoic acid (CID 102527853) is 4-[(Z)-2-[3,5-bis(trifluoromethyl)phenyl]-1-cyanoethenyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-2-[3,5-bis(trifluoromethyl)phenyl]-1-cyanoethenyl]benzoic acid?
The canonical SMILES for 4-[(Z)-2-[3,5-bis(trifluoromethyl)phenyl]-1-cyanoethenyl]benzoic acid is N#C/C(=C\c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(Z)-2-[3,5-bis(trifluoromethyl)phenyl]-1-cyanoethenyl]benzoic acid?
The InChIKey is LPSPVXULMJXGGS-WLRTZDKTSA-N. The full InChI is InChI=1S/C18H9F6NO2/c19-17(20,21)14-6-10(7-15(8-14)18(22,23)24)5-13(9-25)11-1-3-12(4-2-11)16(26)27/h1-8H,(H,26,27)/b13-5+.
What are the key properties of 4-[(Z)-2-[3,5-bis(trifluoromethyl)phenyl]-1-cyanoethenyl]benzoic acid?
4-[(Z)-2-[3,5-bis(trifluoromethyl)phenyl]-1-cyanoethenyl]benzoic acid has a molecular weight of 385.26 g/mol, XLogP of 5.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-[3,5-bis(trifluoromethyl)phenyl]-1-cyanoethenyl]benzoic acid is sourced from PubChem (CID 102527853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).