4-ethyl-1-fluoro-2-isocyanobenzene

C9H8FN — CID 159739058

IUPAC4-ethyl-1-fluoro-2-isocyanobenzene
SMILES[C-]#[N+]c1cc(CC)ccc1F
InChIInChI=1S/C9H8FN/c1-3-7-4-5-8(10)9(6-7)11-2/h4-6H,3H2,1H3
InChIKeyMONXJTSUWLDVGJ-UHFFFAOYSA-N
MW149.17 g/mol
LogP2.94
Rot. Bonds1

About 4-ethyl-1-fluoro-2-isocyanobenzene

4-ethyl-1-fluoro-2-isocyanobenzene (PubChem CID 159739058) has the molecular formula C9H8FN and a molecular weight of 149.17 g/mol. Its IUPAC name is 4-ethyl-1-fluoro-2-isocyanobenzene.

Molecular Properties

Compound Name4-ethyl-1-fluoro-2-isocyanobenzene
PubChem CID159739058
Molecular FormulaC9H8FN
Molecular Weight149.17 g/mol
Exact Mass149.06
IUPAC Name4-ethyl-1-fluoro-2-isocyanobenzene
SMILES[C-]#[N+]c1cc(CC)ccc1F
InChIInChI=1S/C9H8FN/c1-3-7-4-5-8(10)9(6-7)11-2/h4-6H,3H2,1H3
InChIKeyMONXJTSUWLDVGJ-UHFFFAOYSA-N
XLogP2.94
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.17
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-ethyl-1-fluoro-2-isocyanobenzene 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

1-fluoro-2-isocyano-4-(2-methylpropyl)benzene
CID 59379768
2-(4-fluoro-3-isocyanophenyl)acetic acid
CID 58834662
5-ethyl-2-fluoroaniline
CID 10630567
2,4-diethyl-1-fluorobenzene;ethane
CID 143588111
2-(4-fluoro-3-isocyanophenyl)-5-methylthiophene
CID 59386604
4-(bromomethyl)-2-fluoro-1-isocyanobenzene
CID 59872577
1-chloro-4-ethyl-2-fluorobenzene
CID 18711819
1-chloro-4-ethyl-2-fluorobenzene;ethane
CID 143692245
4-bromo-5-(5-ethyl-2-isocyanophenyl)-1-methylpyrazole
CID 156656035
1-(5-ethyl-2-fluorophenyl)propan-2-one
CID 117278354
4-fluoro-3-isocyanobenzenesulfonyl chloride
CID 168801017
1-(bromomethyl)-4-ethyl-2-fluorobenzene
CID 91883092

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-fluoro-2-isocyanobenzene?
The IUPAC name of 4-ethyl-1-fluoro-2-isocyanobenzene (CID 159739058) is 4-ethyl-1-fluoro-2-isocyanobenzene.
What is the SMILES notation for 4-ethyl-1-fluoro-2-isocyanobenzene?
The canonical SMILES for 4-ethyl-1-fluoro-2-isocyanobenzene is [C-]#[N+]c1cc(CC)ccc1F.
What is the InChIKey of 4-ethyl-1-fluoro-2-isocyanobenzene?
The InChIKey is MONXJTSUWLDVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FN/c1-3-7-4-5-8(10)9(6-7)11-2/h4-6H,3H2,1H3.
What are the key properties of 4-ethyl-1-fluoro-2-isocyanobenzene?
4-ethyl-1-fluoro-2-isocyanobenzene has a molecular weight of 149.17 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-fluoro-2-isocyanobenzene is sourced from PubChem (CID 159739058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).