4-[(3-chloro-4-fluorophenyl)methyl]oxane-4-carbonitrile

C13H13ClFNO — CID 103041870

IUPAC4-[(3-chloro-4-fluorophenyl)methyl]oxane-4-carbonitrile
SMILESN#CC1(Cc2ccc(F)c(Cl)c2)CCOCC1
InChIInChI=1S/C13H13ClFNO/c14-11-7-10(1-2-12(11)15)8-13(9-16)3-5-17-6-4-13/h1-2,7H,3-6,8H2
InChIKeyQWYHDORIGVYAHZ-UHFFFAOYSA-N
MW253.70 g/mol
LogP3.34
Rot. Bonds2

About 4-[(3-chloro-4-fluorophenyl)methyl]oxane-4-carbonitrile

4-[(3-chloro-4-fluorophenyl)methyl]oxane-4-carbonitrile (PubChem CID 103041870) has the molecular formula C13H13ClFNO and a molecular weight of 253.70 g/mol. Its IUPAC name is 4-[(3-chloro-4-fluorophenyl)methyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[(3-chloro-4-fluorophenyl)methyl]oxane-4-carbonitrile
PubChem CID103041870
Molecular FormulaC13H13ClFNO
Molecular Weight253.70 g/mol
Exact Mass253.07
IUPAC Name4-[(3-chloro-4-fluorophenyl)methyl]oxane-4-carbonitrile
SMILESN#CC1(Cc2ccc(F)c(Cl)c2)CCOCC1
InChIInChI=1S/C13H13ClFNO/c14-11-7-10(1-2-12(11)15)8-13(9-16)3-5-17-6-4-13/h1-2,7H,3-6,8H2
InChIKeyQWYHDORIGVYAHZ-UHFFFAOYSA-N
XLogP3.34
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.70
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-fluorophenyl)methyl]oxane-4-carbonitrile?
The IUPAC name of 4-[(3-chloro-4-fluorophenyl)methyl]oxane-4-carbonitrile (CID 103041870) is 4-[(3-chloro-4-fluorophenyl)methyl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[(3-chloro-4-fluorophenyl)methyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[(3-chloro-4-fluorophenyl)methyl]oxane-4-carbonitrile is N#CC1(Cc2ccc(F)c(Cl)c2)CCOCC1.
What is the InChIKey of 4-[(3-chloro-4-fluorophenyl)methyl]oxane-4-carbonitrile?
The InChIKey is QWYHDORIGVYAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO/c14-11-7-10(1-2-12(11)15)8-13(9-16)3-5-17-6-4-13/h1-2,7H,3-6,8H2.
What are the key properties of 4-[(3-chloro-4-fluorophenyl)methyl]oxane-4-carbonitrile?
4-[(3-chloro-4-fluorophenyl)methyl]oxane-4-carbonitrile has a molecular weight of 253.70 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-fluorophenyl)methyl]oxane-4-carbonitrile is sourced from PubChem (CID 103041870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).