2-[(1S)-1-(4-chlorophenyl)-1-fluoroprop-2-enyl]-2-(methoxymethoxy)propanedinitrile

C14H12ClFN2O2 — CID 138984659

IUPAC2-[(1S)-1-(4-chlorophenyl)-1-fluoroprop-2-enyl]-2-(methoxymethoxy)propanedinitrile
SMILESC=C[C@](F)(c1ccc(Cl)cc1)C(C#N)(C#N)OCOC
InChIInChI=1S/C14H12ClFN2O2/c1-3-14(16,11-4-6-12(15)7-5-11)13(8-17,9-18)20-10-19-2/h3-7H,1,10H2,2H3/t14-/m0/s1
InChIKeyOXGAGCOURQQWGX-AWEZNQCLSA-N
MW294.71 g/mol
LogP3.10
Rot. Bonds6

About 2-[(1S)-1-(4-chlorophenyl)-1-fluoroprop-2-enyl]-2-(methoxymethoxy)propanedinitrile

2-[(1S)-1-(4-chlorophenyl)-1-fluoroprop-2-enyl]-2-(methoxymethoxy)propanedinitrile (PubChem CID 138984659) has the molecular formula C14H12ClFN2O2 and a molecular weight of 294.71 g/mol. Its IUPAC name is 2-[(1S)-1-(4-chlorophenyl)-1-fluoroprop-2-enyl]-2-(methoxymethoxy)propanedinitrile.

Molecular Properties

Compound Name2-[(1S)-1-(4-chlorophenyl)-1-fluoroprop-2-enyl]-2-(methoxymethoxy)propanedinitrile
PubChem CID138984659
Molecular FormulaC14H12ClFN2O2
Molecular Weight294.71 g/mol
Exact Mass294.06
IUPAC Name2-[(1S)-1-(4-chlorophenyl)-1-fluoroprop-2-enyl]-2-(methoxymethoxy)propanedinitrile
SMILESC=C[C@](F)(c1ccc(Cl)cc1)C(C#N)(C#N)OCOC
InChIInChI=1S/C14H12ClFN2O2/c1-3-14(16,11-4-6-12(15)7-5-11)13(8-17,9-18)20-10-19-2/h3-7H,1,10H2,2H3/t14-/m0/s1
InChIKeyOXGAGCOURQQWGX-AWEZNQCLSA-N
XLogP3.10
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.71
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(1S)-1-(4-chlorophenyl)-1-fluoroprop-2-enyl]-2-(methoxymethoxy)propanedinitrile 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-Tert-butylperoxy-2-[(4-chlorophenyl)methyl]propanedinitrile
CID 54590376
alpha-(4-Chlorophenyl)-2-ethyl-1,3-dioxolane-2-acetonitrile
CID 6453187
2-[(1S)-1-fluoro-1-phenylprop-2-enyl]-2-(methoxymethoxy)propanedinitrile
CID 138984595
2-[(1S)-1-fluoro-1-(2-methylphenyl)prop-2-enyl]-2-(methoxymethoxy)propanedinitrile
CID 138984716
2-[(1S)-1-fluoro-1-phenylpropyl]-2-(methoxymethoxy)propanedinitrile
CID 138984966
2-[(1R)-1-fluoro-1-phenylprop-2-enyl]-2-(methoxymethoxy)propanedinitrile
CID 177852932
1-(4-Chlorophenyl)-3,3-dimethoxycyclobutane-1-carbonitrile
CID 64907105
6-(4-Chlorophenyl)-2-fluoro-6-(1-methoxyethoxy)cyclohexa-2,4-diene-1-carbonitrile
CID 66924193
4-Chloro-1-(2,2-dimethoxypropyl)-2-fluorobenzene
CID 175768980
1-(2-Chloro-4-fluorophenyl)-3,3-dimethoxycyclobutane-1-carbonitrile
CID 64904606
1-(2-Chloro-6-fluorophenyl)-3,3-dimethoxycyclobutane-1-carbonitrile
CID 64906887
1-(3-Chloro-2-fluorophenyl)-3,3-dimethoxycyclobutane-1-carbonitrile
CID 82803475

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(4-chlorophenyl)-1-fluoroprop-2-enyl]-2-(methoxymethoxy)propanedinitrile?
The IUPAC name of 2-[(1S)-1-(4-chlorophenyl)-1-fluoroprop-2-enyl]-2-(methoxymethoxy)propanedinitrile (CID 138984659) is 2-[(1S)-1-(4-chlorophenyl)-1-fluoroprop-2-enyl]-2-(methoxymethoxy)propanedinitrile.
What is the SMILES notation for 2-[(1S)-1-(4-chlorophenyl)-1-fluoroprop-2-enyl]-2-(methoxymethoxy)propanedinitrile?
The canonical SMILES for 2-[(1S)-1-(4-chlorophenyl)-1-fluoroprop-2-enyl]-2-(methoxymethoxy)propanedinitrile is C=C[C@](F)(c1ccc(Cl)cc1)C(C#N)(C#N)OCOC.
What is the InChIKey of 2-[(1S)-1-(4-chlorophenyl)-1-fluoroprop-2-enyl]-2-(methoxymethoxy)propanedinitrile?
The InChIKey is OXGAGCOURQQWGX-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H12ClFN2O2/c1-3-14(16,11-4-6-12(15)7-5-11)13(8-17,9-18)20-10-19-2/h3-7H,1,10H2,2H3/t14-/m0/s1.
What are the key properties of 2-[(1S)-1-(4-chlorophenyl)-1-fluoroprop-2-enyl]-2-(methoxymethoxy)propanedinitrile?
2-[(1S)-1-(4-chlorophenyl)-1-fluoroprop-2-enyl]-2-(methoxymethoxy)propanedinitrile has a molecular weight of 294.71 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(4-chlorophenyl)-1-fluoroprop-2-enyl]-2-(methoxymethoxy)propanedinitrile is sourced from PubChem (CID 138984659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).