3-(5-bromofuran-2-yl)-2-(3-fluorophenyl)prop-2-enenitrile

C13H7BrFNO — CID 2971977

IUPAC3-(5-bromofuran-2-yl)-2-(3-fluorophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(Br)o1)c1cccc(F)c1
InChIInChI=1S/C13H7BrFNO/c14-13-5-4-12(17-13)7-10(8-16)9-2-1-3-11(15)6-9/h1-7H
InChIKeyMWKPXSMBRILOKI-UHFFFAOYSA-N
MW292.11 g/mol
LogP4.25
Rot. Bonds2

About 3-(5-bromofuran-2-yl)-2-(3-fluorophenyl)prop-2-enenitrile

3-(5-bromofuran-2-yl)-2-(3-fluorophenyl)prop-2-enenitrile (PubChem CID 2971977) has the molecular formula C13H7BrFNO and a molecular weight of 292.11 g/mol. Its IUPAC name is 3-(5-bromofuran-2-yl)-2-(3-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(5-bromofuran-2-yl)-2-(3-fluorophenyl)prop-2-enenitrile
PubChem CID2971977
Molecular FormulaC13H7BrFNO
Molecular Weight292.11 g/mol
Exact Mass290.97
IUPAC Name3-(5-bromofuran-2-yl)-2-(3-fluorophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(Br)o1)c1cccc(F)c1
InChIInChI=1S/C13H7BrFNO/c14-13-5-4-12(17-13)7-10(8-16)9-2-1-3-11(15)6-9/h1-7H
InChIKeyMWKPXSMBRILOKI-UHFFFAOYSA-N
XLogP4.25
TPSA36.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.11
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-bromofuran-2-yl)-2-(4-fluorophenyl)prop-2-enenitrile
CID 2224950
(Z)-3-[5-(4-bromophenyl)furan-2-yl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 2227172
(E)-2-(3-fluorophenyl)-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enenitrile
CID 126398203
(Z)-2-(3-fluorophenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 126397647
3-(5-bromofuran-2-yl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 67228375
(E)-2-(3-fluorophenyl)but-2-enenitrile
CID 131998621
(E)-3-anthracen-9-yl-2-(3-fluorophenyl)prop-2-enenitrile
CID 126395674
(E)-3-(4-tert-butylphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 126394613
(E)-3-[4-(dimethylamino)phenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 1250195
(E)-2-(3-fluorophenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 126397411
(E)-3-(5-bromo-2,4-diethoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 126398407
(E)-2-benzoyl-3-(5-bromofuran-2-yl)prop-2-enenitrile
CID 13327668

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromofuran-2-yl)-2-(3-fluorophenyl)prop-2-enenitrile?
The IUPAC name of 3-(5-bromofuran-2-yl)-2-(3-fluorophenyl)prop-2-enenitrile (CID 2971977) is 3-(5-bromofuran-2-yl)-2-(3-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(5-bromofuran-2-yl)-2-(3-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for 3-(5-bromofuran-2-yl)-2-(3-fluorophenyl)prop-2-enenitrile is N#CC(=Cc1ccc(Br)o1)c1cccc(F)c1.
What is the InChIKey of 3-(5-bromofuran-2-yl)-2-(3-fluorophenyl)prop-2-enenitrile?
The InChIKey is MWKPXSMBRILOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrFNO/c14-13-5-4-12(17-13)7-10(8-16)9-2-1-3-11(15)6-9/h1-7H.
What are the key properties of 3-(5-bromofuran-2-yl)-2-(3-fluorophenyl)prop-2-enenitrile?
3-(5-bromofuran-2-yl)-2-(3-fluorophenyl)prop-2-enenitrile has a molecular weight of 292.11 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromofuran-2-yl)-2-(3-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 2971977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).