(E)-2-(furan-2-carbonyl)-3-[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]prop-2-enenitrile

C17H9F6NO3 — CID 9335802

IUPAC(E)-2-(furan-2-carbonyl)-3-[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(OC(F)(F)[C@@H](F)C(F)(F)F)cc1)C(=O)c1ccco1
InChIInChI=1S/C17H9F6NO3/c18-15(16(19,20)21)17(22,23)27-12-5-3-10(4-6-12)8-11(9-24)14(25)13-2-1-7-26-13/h1-8,15H/b11-8+/t15-/m0/s1
InChIKeyPXXHPKAEHSQRFW-SHQCLWGWSA-N
MW389.25 g/mol
LogP4.94
Rot. Bonds6

About (E)-2-(furan-2-carbonyl)-3-[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]prop-2-enenitrile

(E)-2-(furan-2-carbonyl)-3-[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]prop-2-enenitrile (PubChem CID 9335802) has the molecular formula C17H9F6NO3 and a molecular weight of 389.25 g/mol. Its IUPAC name is (E)-2-(furan-2-carbonyl)-3-[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(furan-2-carbonyl)-3-[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]prop-2-enenitrile
PubChem CID9335802
Molecular FormulaC17H9F6NO3
Molecular Weight389.25 g/mol
Exact Mass389.05
IUPAC Name(E)-2-(furan-2-carbonyl)-3-[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(OC(F)(F)[C@@H](F)C(F)(F)F)cc1)C(=O)c1ccco1
InChIInChI=1S/C17H9F6NO3/c18-15(16(19,20)21)17(22,23)27-12-5-3-10(4-6-12)8-11(9-24)14(25)13-2-1-7-26-13/h1-8,15H/b11-8+/t15-/m0/s1
InChIKeyPXXHPKAEHSQRFW-SHQCLWGWSA-N
XLogP4.94
TPSA63.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-2-(furan-2-carbonyl)-3-[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]prop-2-enenitrile with MolForge

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Related Compounds

(E)-3-[4-(cyanomethoxy)phenyl]-2-(furan-2-carbonyl)prop-2-enenitrile
CID 9336152
N-[4-[(E)-2-cyano-3-(furan-2-yl)-3-oxoprop-1-enyl]phenyl]acetamide
CID 9335339
(E)-2-cyano-3-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-N-(3-methoxypropyl)prop-2-enamide
CID 78785035
(E)-3-(3,4-dimethoxyphenyl)-2-(furan-2-carbonyl)prop-2-enenitrile
CID 9335407
methyl 4-[[4-[(E)-2-cyano-3-(furan-2-yl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 9335594
(E)-2-(furan-2-carbonyl)-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 9335436
(E)-2-(furan-2-carbonyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
CID 9335552
(E)-2-(furan-2-carbonyl)-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile
CID 9336182
4-methyl-3-oxo-2-[[4-(trifluoromethoxy)phenyl]methylidene]pentanenitrile
CID 76865709
benzenesulfonate;(E)-2-(furan-2-carbonyl)-3-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile
CID 88616772
(E)-2-(furan-2-carbonyl)-3-(2-prop-2-enoxyphenyl)prop-2-enenitrile
CID 9335898
(E)-2-(furan-2-carbonyl)-3-(3-methylthiophen-2-yl)prop-2-enenitrile
CID 9335518

Frequently Asked Questions

What is the IUPAC name of (E)-2-(furan-2-carbonyl)-3-[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]prop-2-enenitrile?
The IUPAC name of (E)-2-(furan-2-carbonyl)-3-[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]prop-2-enenitrile (CID 9335802) is (E)-2-(furan-2-carbonyl)-3-[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(furan-2-carbonyl)-3-[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(furan-2-carbonyl)-3-[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]prop-2-enenitrile is N#C/C(=C\c1ccc(OC(F)(F)[C@@H](F)C(F)(F)F)cc1)C(=O)c1ccco1.
What is the InChIKey of (E)-2-(furan-2-carbonyl)-3-[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]prop-2-enenitrile?
The InChIKey is PXXHPKAEHSQRFW-SHQCLWGWSA-N. The full InChI is InChI=1S/C17H9F6NO3/c18-15(16(19,20)21)17(22,23)27-12-5-3-10(4-6-12)8-11(9-24)14(25)13-2-1-7-26-13/h1-8,15H/b11-8+/t15-/m0/s1.
What are the key properties of (E)-2-(furan-2-carbonyl)-3-[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]prop-2-enenitrile?
(E)-2-(furan-2-carbonyl)-3-[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]prop-2-enenitrile has a molecular weight of 389.25 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(furan-2-carbonyl)-3-[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]prop-2-enenitrile is sourced from PubChem (CID 9335802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).