2-chloro-1-(2-cyclopropyl-2-isocyanoethyl)-4-fluorobenzene

C12H11ClFN — CID 176776865

IUPAC2-chloro-1-(2-cyclopropyl-2-isocyanoethyl)-4-fluorobenzene
SMILES[C-]#[N+]C(Cc1ccc(F)cc1Cl)C1CC1
InChIInChI=1S/C12H11ClFN/c1-15-12(8-2-3-8)6-9-4-5-10(14)7-11(9)13/h4-5,7-8,12H,2-3,6H2
InChIKeyWSYXCAFCSNEHHK-UHFFFAOYSA-N
MW223.68 g/mol
LogP3.72
Rot. Bonds3

About 2-chloro-1-(2-cyclopropyl-2-isocyanoethyl)-4-fluorobenzene

2-chloro-1-(2-cyclopropyl-2-isocyanoethyl)-4-fluorobenzene (PubChem CID 176776865) has the molecular formula C12H11ClFN and a molecular weight of 223.68 g/mol. Its IUPAC name is 2-chloro-1-(2-cyclopropyl-2-isocyanoethyl)-4-fluorobenzene.

Molecular Properties

Compound Name2-chloro-1-(2-cyclopropyl-2-isocyanoethyl)-4-fluorobenzene
PubChem CID176776865
Molecular FormulaC12H11ClFN
Molecular Weight223.68 g/mol
Exact Mass223.06
IUPAC Name2-chloro-1-(2-cyclopropyl-2-isocyanoethyl)-4-fluorobenzene
SMILES[C-]#[N+]C(Cc1ccc(F)cc1Cl)C1CC1
InChIInChI=1S/C12H11ClFN/c1-15-12(8-2-3-8)6-9-4-5-10(14)7-11(9)13/h4-5,7-8,12H,2-3,6H2
InChIKeyWSYXCAFCSNEHHK-UHFFFAOYSA-N
XLogP3.72
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.68
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-chloro-1-(2-cyclopropyl-2-isocyanoethyl)-4-fluorobenzene 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-(2-chloro-4-fluorophenyl)-1-(4-propan-2-ylcyclohexyl)ethanamine
CID 65425532
1-(2-cyclopropyl-2-isocyanoethyl)-3-fluorobenzene
CID 176776905
2-(2-chloro-4-fluorophenyl)-1-cycloheptylethanol
CID 65399387
N-[2-(2-chloro-4-fluorophenyl)-1-cyclopropylethyl]propan-1-amine
CID 55095503
2-(2-chloro-4-fluorophenyl)-1-(thiolan-3-yl)ethanamine
CID 105133425
1-(2-chloro-4-fluorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine
CID 105133234
1-(2-chloro-4-fluorophenyl)-3-cyclopentyl-N-methylpropan-2-amine
CID 63033860
2-bromo-3-(2-chloro-4-fluorophenyl)-1-cyclopropylpropan-1-one
CID 62394988
1-(2-chloro-4-fluorophenyl)propan-2-amine
CID 62600100
2-chloro-1-[2-(1-chloroethyl)-3-methylbutyl]-4-fluorobenzene
CID 63472643
N-[3-(2-chloro-4-fluorophenyl)-2-methylpropyl]cyclopropanamine
CID 62528488
2-(2-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine
CID 65020242

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(2-cyclopropyl-2-isocyanoethyl)-4-fluorobenzene?
The IUPAC name of 2-chloro-1-(2-cyclopropyl-2-isocyanoethyl)-4-fluorobenzene (CID 176776865) is 2-chloro-1-(2-cyclopropyl-2-isocyanoethyl)-4-fluorobenzene.
What is the SMILES notation for 2-chloro-1-(2-cyclopropyl-2-isocyanoethyl)-4-fluorobenzene?
The canonical SMILES for 2-chloro-1-(2-cyclopropyl-2-isocyanoethyl)-4-fluorobenzene is [C-]#[N+]C(Cc1ccc(F)cc1Cl)C1CC1.
What is the InChIKey of 2-chloro-1-(2-cyclopropyl-2-isocyanoethyl)-4-fluorobenzene?
The InChIKey is WSYXCAFCSNEHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFN/c1-15-12(8-2-3-8)6-9-4-5-10(14)7-11(9)13/h4-5,7-8,12H,2-3,6H2.
What are the key properties of 2-chloro-1-(2-cyclopropyl-2-isocyanoethyl)-4-fluorobenzene?
2-chloro-1-(2-cyclopropyl-2-isocyanoethyl)-4-fluorobenzene has a molecular weight of 223.68 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(2-cyclopropyl-2-isocyanoethyl)-4-fluorobenzene is sourced from PubChem (CID 176776865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).