5-(1-fluoroethyl)-2,4-dimethoxybenzonitrile

C11H12FNO2 — CID 117298364

IUPAC5-(1-fluoroethyl)-2,4-dimethoxybenzonitrile
SMILESCOc1cc(OC)c(C(C)F)cc1C#N
InChIInChI=1S/C11H12FNO2/c1-7(12)9-4-8(6-13)10(14-2)5-11(9)15-3/h4-5,7H,1-3H3
InChIKeyZIVDNAKUPLRNDH-UHFFFAOYSA-N
MW209.22 g/mol
LogP2.61
Rot. Bonds3

About 5-(1-fluoroethyl)-2,4-dimethoxybenzonitrile

5-(1-fluoroethyl)-2,4-dimethoxybenzonitrile (PubChem CID 117298364) has the molecular formula C11H12FNO2 and a molecular weight of 209.22 g/mol. Its IUPAC name is 5-(1-fluoroethyl)-2,4-dimethoxybenzonitrile.

Molecular Properties

Compound Name5-(1-fluoroethyl)-2,4-dimethoxybenzonitrile
PubChem CID117298364
Molecular FormulaC11H12FNO2
Molecular Weight209.22 g/mol
Exact Mass209.09
IUPAC Name5-(1-fluoroethyl)-2,4-dimethoxybenzonitrile
SMILESCOc1cc(OC)c(C(C)F)cc1C#N
InChIInChI=1S/C11H12FNO2/c1-7(12)9-4-8(6-13)10(14-2)5-11(9)15-3/h4-5,7H,1-3H3
InChIKeyZIVDNAKUPLRNDH-UHFFFAOYSA-N
XLogP2.61
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.22
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-(1-fluoroethyl)-2,4-dimethoxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-dimethoxy-5-propan-2-ylbenzonitrile
CID 117293477
4-hydroxy-5-(1-hydroxyethyl)-2-methoxybenzonitrile
CID 117283459
4-hydroxy-5-(1-hydroxypropan-2-yl)-2-methoxybenzonitrile
CID 117295775
2-methoxy-4-propan-2-ylbenzonitrile
CID 82490541
2-[5-(1-fluoroethyl)-2,4-dimethoxyphenyl]propan-2-ol
CID 117357814
methyl 2-cyano-4-(difluoromethyl)-5-methoxybenzoate
CID 134646812
methyl 5-cyano-2-(difluoromethyl)-4-methoxybenzoate
CID 134646962
2,5-dimethoxy-4-methylsulfanylbenzonitrile
CID 117298733
2-[5-(1-fluoroethyl)-2,4-dimethoxyphenyl]ethanamine
CID 117327151
6-(difluoromethyl)-5-methoxy-2-methylpyridine-3-carbonitrile
CID 130077908
2-methoxy-4-(trifluoromethyl)benzonitrile
CID 19001376
2-chloro-6-(difluoromethyl)-5-methoxypyridine-3-carbonitrile
CID 119019871

Frequently Asked Questions

What is the IUPAC name of 5-(1-fluoroethyl)-2,4-dimethoxybenzonitrile?
The IUPAC name of 5-(1-fluoroethyl)-2,4-dimethoxybenzonitrile (CID 117298364) is 5-(1-fluoroethyl)-2,4-dimethoxybenzonitrile.
What is the SMILES notation for 5-(1-fluoroethyl)-2,4-dimethoxybenzonitrile?
The canonical SMILES for 5-(1-fluoroethyl)-2,4-dimethoxybenzonitrile is COc1cc(OC)c(C(C)F)cc1C#N.
What is the InChIKey of 5-(1-fluoroethyl)-2,4-dimethoxybenzonitrile?
The InChIKey is ZIVDNAKUPLRNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO2/c1-7(12)9-4-8(6-13)10(14-2)5-11(9)15-3/h4-5,7H,1-3H3.
What are the key properties of 5-(1-fluoroethyl)-2,4-dimethoxybenzonitrile?
5-(1-fluoroethyl)-2,4-dimethoxybenzonitrile has a molecular weight of 209.22 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-fluoroethyl)-2,4-dimethoxybenzonitrile is sourced from PubChem (CID 117298364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).