2-(3-fluoro-4-methoxyphenyl)prop-2-enenitrile

C10H8FNO — CID 19830824

IUPAC2-(3-fluoro-4-methoxyphenyl)prop-2-enenitrile
SMILESC=C(C#N)c1ccc(OC)c(F)c1
InChIInChI=1S/C10H8FNO/c1-7(6-12)8-3-4-10(13-2)9(11)5-8/h3-5H,1H2,2H3
InChIKeyUDUPXPLXZFYFGW-UHFFFAOYSA-N
MW177.18 g/mol
LogP2.37
Rot. Bonds2

About 2-(3-fluoro-4-methoxyphenyl)prop-2-enenitrile

2-(3-fluoro-4-methoxyphenyl)prop-2-enenitrile (PubChem CID 19830824) has the molecular formula C10H8FNO and a molecular weight of 177.18 g/mol. Its IUPAC name is 2-(3-fluoro-4-methoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(3-fluoro-4-methoxyphenyl)prop-2-enenitrile
PubChem CID19830824
Molecular FormulaC10H8FNO
Molecular Weight177.18 g/mol
Exact Mass177.06
IUPAC Name2-(3-fluoro-4-methoxyphenyl)prop-2-enenitrile
SMILESC=C(C#N)c1ccc(OC)c(F)c1
InChIInChI=1S/C10H8FNO/c1-7(6-12)8-3-4-10(13-2)9(11)5-8/h3-5H,1H2,2H3
InChIKeyUDUPXPLXZFYFGW-UHFFFAOYSA-N
XLogP2.37
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.18
LogP ≤ 52.37
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

2-(3-chloro-4-methoxyphenyl)prop-2-enenitrile
CID 82075902
2-fluoro-1-methoxy-4-prop-1-en-2-ylbenzene
CID 64665544
2-fluoro-1-methoxy-4-(1-methylsulfanylethenyl)benzene
CID 174166098
2-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
CID 82281962
3-fluoro-4-methoxybenzoate
CID 4251674
2-(3-fluoro-4-methoxybenzoyl)butanenitrile
CID 62919553
(NE)-N-[1-(3-fluoro-4-methoxyphenyl)ethylidene]thiohydroxylamine
CID 154643359
(3-fluoro-4-methoxyphenyl)-(4-fluorophenyl)methanone
CID 3021160
2-(3-fluoro-4-methoxyphenyl)-2-methylpropanenitrile
CID 82075819
(3-fluoro-4-methoxyphenyl)-(3-fluorophenyl)methanone
CID 22015795
(4-chlorophenyl)-(3-fluoro-4-methoxyphenyl)methanone
CID 2757552
2-amino-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 23354759

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-methoxyphenyl)prop-2-enenitrile?
The IUPAC name of 2-(3-fluoro-4-methoxyphenyl)prop-2-enenitrile (CID 19830824) is 2-(3-fluoro-4-methoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(3-fluoro-4-methoxyphenyl)prop-2-enenitrile?
The canonical SMILES for 2-(3-fluoro-4-methoxyphenyl)prop-2-enenitrile is C=C(C#N)c1ccc(OC)c(F)c1.
What is the InChIKey of 2-(3-fluoro-4-methoxyphenyl)prop-2-enenitrile?
The InChIKey is UDUPXPLXZFYFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FNO/c1-7(6-12)8-3-4-10(13-2)9(11)5-8/h3-5H,1H2,2H3.
What are the key properties of 2-(3-fluoro-4-methoxyphenyl)prop-2-enenitrile?
2-(3-fluoro-4-methoxyphenyl)prop-2-enenitrile has a molecular weight of 177.18 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 19830824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).