(E)-3-(4-propan-2-yloxyphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile

C18H15F3N2O — CID 74766351

IUPAC(E)-3-(4-propan-2-yloxyphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
SMILESCC(C)Oc1ccc(/C=C(/C#N)c2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C18H15F3N2O/c1-12(2)24-16-6-3-13(4-7-16)9-14(10-22)17-8-5-15(11-23-17)18(19,20)21/h3-9,11-12H,1-2H3/b14-9-
InChIKeyDUJQOFHIVGDHKF-ZROIWOOFSA-N
MW332.33 g/mol
LogP4.95
Rot. Bonds4

About (E)-3-(4-propan-2-yloxyphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile

(E)-3-(4-propan-2-yloxyphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile (PubChem CID 74766351) has the molecular formula C18H15F3N2O and a molecular weight of 332.33 g/mol. Its IUPAC name is (E)-3-(4-propan-2-yloxyphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-propan-2-yloxyphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
PubChem CID74766351
Molecular FormulaC18H15F3N2O
Molecular Weight332.33 g/mol
Exact Mass332.11
IUPAC Name(E)-3-(4-propan-2-yloxyphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
SMILESCC(C)Oc1ccc(/C=C(/C#N)c2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C18H15F3N2O/c1-12(2)24-16-6-3-13(4-7-16)9-14(10-22)17-8-5-15(11-23-17)18(19,20)21/h3-9,11-12H,1-2H3/b14-9-
InChIKeyDUJQOFHIVGDHKF-ZROIWOOFSA-N
XLogP4.95
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(4-propoxyphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
CID 24662575
(Z)-3-(4-methylsulfanylphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
CID 24662539
(Z)-3-(2,6-dichlorophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
CID 24662540
(E)-3-(1-methyl-3-propan-2-ylpyrazol-4-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
CID 47046234
3-(3-cyclopentyloxyphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
CID 71890818
(Z)-3-(2-bromophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
CID 24662545
(Z)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
CID 24662616
3-[[3-[(E)-2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenoxy]methyl]benzonitrile
CID 74766248
(E)-3-[4-(difluoromethoxy)phenyl]-2-pyridin-2-ylprop-2-enenitrile
CID 74766491
(Z)-3-naphthalen-1-yl-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
CID 24662512
4-[(E)-1-cyano-2-(4-propan-2-yloxyphenyl)ethenyl]benzoate
CID 7372122
4-chloro-N-[3-[(Z)-2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]benzamide
CID 24662574

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-propan-2-yloxyphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile?
The IUPAC name of (E)-3-(4-propan-2-yloxyphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile (CID 74766351) is (E)-3-(4-propan-2-yloxyphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-propan-2-yloxyphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-(4-propan-2-yloxyphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile is CC(C)Oc1ccc(/C=C(/C#N)c2ccc(C(F)(F)F)cn2)cc1.
What is the InChIKey of (E)-3-(4-propan-2-yloxyphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile?
The InChIKey is DUJQOFHIVGDHKF-ZROIWOOFSA-N. The full InChI is InChI=1S/C18H15F3N2O/c1-12(2)24-16-6-3-13(4-7-16)9-14(10-22)17-8-5-15(11-23-17)18(19,20)21/h3-9,11-12H,1-2H3/b14-9-.
What are the key properties of (E)-3-(4-propan-2-yloxyphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile?
(E)-3-(4-propan-2-yloxyphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile has a molecular weight of 332.33 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-propan-2-yloxyphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile is sourced from PubChem (CID 74766351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).