(E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-thiophen-2-ylprop-2-enenitrile

C18H9ClF3NOS — CID 6006016

IUPAC(E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-thiophen-2-ylprop-2-enenitrile
SMILESN#C/C(=C\c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1)c1cccs1
InChIInChI=1S/C18H9ClF3NOS/c19-15-5-3-12(18(20,21)22)9-14(15)16-6-4-13(24-16)8-11(10-23)17-2-1-7-25-17/h1-9H/b11-8+
InChIKeyVFHYGYMWOSGKCO-DHZHZOJOSA-N
MW379.79 g/mol
LogP6.74
Rot. Bonds3

About (E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-thiophen-2-ylprop-2-enenitrile

(E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-thiophen-2-ylprop-2-enenitrile (PubChem CID 6006016) has the molecular formula C18H9ClF3NOS and a molecular weight of 379.79 g/mol. Its IUPAC name is (E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-thiophen-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-thiophen-2-ylprop-2-enenitrile
PubChem CID6006016
Molecular FormulaC18H9ClF3NOS
Molecular Weight379.79 g/mol
Exact Mass379.00
IUPAC Name(E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-thiophen-2-ylprop-2-enenitrile
SMILESN#C/C(=C\c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1)c1cccs1
InChIInChI=1S/C18H9ClF3NOS/c19-15-5-3-12(18(20,21)22)9-14(15)16-6-4-13(24-16)8-11(10-23)17-2-1-7-25-17/h1-9H/b11-8+
InChIKeyVFHYGYMWOSGKCO-DHZHZOJOSA-N
XLogP6.74
TPSA36.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.79
LogP ≤ 56.74
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

(E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 18864022
3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4710483
3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyano-N-phenylprop-2-enamide
CID 1187359
(E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyanoprop-2-enamide
CID 2130660
5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbaldehyde
CID 623670
(NZ)-N-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydroxylamine
CID 28689333
(E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyano-N-prop-2-enylprop-2-enamide
CID 6531373
2-(4-chlorophenyl)-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enenitrile
CID 5168069
methyl 2-[[(E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 18863848
3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 3443943
(E)-3-(3,4-dichlorophenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 5378071
(E)-3-[5-(2,5-dichlorophenyl)furan-2-yl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 9212272

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-thiophen-2-ylprop-2-enenitrile?
The IUPAC name of (E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-thiophen-2-ylprop-2-enenitrile (CID 6006016) is (E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-thiophen-2-ylprop-2-enenitrile.
What is the SMILES notation for (E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-thiophen-2-ylprop-2-enenitrile?
The canonical SMILES for (E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-thiophen-2-ylprop-2-enenitrile is N#C/C(=C\c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1)c1cccs1.
What is the InChIKey of (E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-thiophen-2-ylprop-2-enenitrile?
The InChIKey is VFHYGYMWOSGKCO-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H9ClF3NOS/c19-15-5-3-12(18(20,21)22)9-14(15)16-6-4-13(24-16)8-11(10-23)17-2-1-7-25-17/h1-9H/b11-8+.
What are the key properties of (E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-thiophen-2-ylprop-2-enenitrile?
(E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-thiophen-2-ylprop-2-enenitrile has a molecular weight of 379.79 g/mol, XLogP of 6.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-thiophen-2-ylprop-2-enenitrile is sourced from PubChem (CID 6006016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).