1-(2-chloro-4-fluorophenyl)-3,3-dimethoxycyclobutane-1-carbonitrile

C13H13ClFNO2 — CID 64904606

IUPAC1-(2-chloro-4-fluorophenyl)-3,3-dimethoxycyclobutane-1-carbonitrile
SMILESCOC1(OC)CC(C#N)(c2ccc(F)cc2Cl)C1
InChIInChI=1S/C13H13ClFNO2/c1-17-13(18-2)6-12(7-13,8-16)10-4-3-9(15)5-11(10)14/h3-5H,6-7H2,1-2H3
InChIKeyZQBFYGWBMLYVRC-UHFFFAOYSA-N
MW269.70 g/mol
LogP3.02
Rot. Bonds3

About 1-(2-chloro-4-fluorophenyl)-3,3-dimethoxycyclobutane-1-carbonitrile

1-(2-chloro-4-fluorophenyl)-3,3-dimethoxycyclobutane-1-carbonitrile (PubChem CID 64904606) has the molecular formula C13H13ClFNO2 and a molecular weight of 269.70 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)-3,3-dimethoxycyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)-3,3-dimethoxycyclobutane-1-carbonitrile
PubChem CID64904606
Molecular FormulaC13H13ClFNO2
Molecular Weight269.70 g/mol
Exact Mass269.06
IUPAC Name1-(2-chloro-4-fluorophenyl)-3,3-dimethoxycyclobutane-1-carbonitrile
SMILESCOC1(OC)CC(C#N)(c2ccc(F)cc2Cl)C1
InChIInChI=1S/C13H13ClFNO2/c1-17-13(18-2)6-12(7-13,8-16)10-4-3-9(15)5-11(10)14/h3-5H,6-7H2,1-2H3
InChIKeyZQBFYGWBMLYVRC-UHFFFAOYSA-N
XLogP3.02
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.70
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorophenyl)-3,3-dimethoxycyclobutane-1-carbonitrile?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)-3,3-dimethoxycyclobutane-1-carbonitrile (CID 64904606) is 1-(2-chloro-4-fluorophenyl)-3,3-dimethoxycyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)-3,3-dimethoxycyclobutane-1-carbonitrile?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)-3,3-dimethoxycyclobutane-1-carbonitrile is COC1(OC)CC(C#N)(c2ccc(F)cc2Cl)C1.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)-3,3-dimethoxycyclobutane-1-carbonitrile?
The InChIKey is ZQBFYGWBMLYVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO2/c1-17-13(18-2)6-12(7-13,8-16)10-4-3-9(15)5-11(10)14/h3-5H,6-7H2,1-2H3.
What are the key properties of 1-(2-chloro-4-fluorophenyl)-3,3-dimethoxycyclobutane-1-carbonitrile?
1-(2-chloro-4-fluorophenyl)-3,3-dimethoxycyclobutane-1-carbonitrile has a molecular weight of 269.70 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluorophenyl)-3,3-dimethoxycyclobutane-1-carbonitrile is sourced from PubChem (CID 64904606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).