2-[(4-chloronaphthalen-1-yl)oxymethyl]-3,3,3-trifluoropropanenitrile

C14H9ClF3NO — CID 103368343

IUPAC2-[(4-chloronaphthalen-1-yl)oxymethyl]-3,3,3-trifluoropropanenitrile
SMILESN#CC(COc1ccc(Cl)c2ccccc12)C(F)(F)F
InChIInChI=1S/C14H9ClF3NO/c15-12-5-6-13(11-4-2-1-3-10(11)12)20-8-9(7-19)14(16,17)18/h1-6,9H,8H2
InChIKeyHHTNAEHKFNGLEB-UHFFFAOYSA-N
MW299.68 g/mol
LogP4.57
Rot. Bonds3

About 2-[(4-chloronaphthalen-1-yl)oxymethyl]-3,3,3-trifluoropropanenitrile

2-[(4-chloronaphthalen-1-yl)oxymethyl]-3,3,3-trifluoropropanenitrile (PubChem CID 103368343) has the molecular formula C14H9ClF3NO and a molecular weight of 299.68 g/mol. Its IUPAC name is 2-[(4-chloronaphthalen-1-yl)oxymethyl]-3,3,3-trifluoropropanenitrile.

Molecular Properties

Compound Name2-[(4-chloronaphthalen-1-yl)oxymethyl]-3,3,3-trifluoropropanenitrile
PubChem CID103368343
Molecular FormulaC14H9ClF3NO
Molecular Weight299.68 g/mol
Exact Mass299.03
IUPAC Name2-[(4-chloronaphthalen-1-yl)oxymethyl]-3,3,3-trifluoropropanenitrile
SMILESN#CC(COc1ccc(Cl)c2ccccc12)C(F)(F)F
InChIInChI=1S/C14H9ClF3NO/c15-12-5-6-13(11-4-2-1-3-10(11)12)20-8-9(7-19)14(16,17)18/h1-6,9H,8H2
InChIKeyHHTNAEHKFNGLEB-UHFFFAOYSA-N
XLogP4.57
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.68
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloronaphthalen-1-yl)oxymethyl]-3,3,3-trifluoropropanenitrile?
The IUPAC name of 2-[(4-chloronaphthalen-1-yl)oxymethyl]-3,3,3-trifluoropropanenitrile (CID 103368343) is 2-[(4-chloronaphthalen-1-yl)oxymethyl]-3,3,3-trifluoropropanenitrile.
What is the SMILES notation for 2-[(4-chloronaphthalen-1-yl)oxymethyl]-3,3,3-trifluoropropanenitrile?
The canonical SMILES for 2-[(4-chloronaphthalen-1-yl)oxymethyl]-3,3,3-trifluoropropanenitrile is N#CC(COc1ccc(Cl)c2ccccc12)C(F)(F)F.
What is the InChIKey of 2-[(4-chloronaphthalen-1-yl)oxymethyl]-3,3,3-trifluoropropanenitrile?
The InChIKey is HHTNAEHKFNGLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF3NO/c15-12-5-6-13(11-4-2-1-3-10(11)12)20-8-9(7-19)14(16,17)18/h1-6,9H,8H2.
What are the key properties of 2-[(4-chloronaphthalen-1-yl)oxymethyl]-3,3,3-trifluoropropanenitrile?
2-[(4-chloronaphthalen-1-yl)oxymethyl]-3,3,3-trifluoropropanenitrile has a molecular weight of 299.68 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloronaphthalen-1-yl)oxymethyl]-3,3,3-trifluoropropanenitrile is sourced from PubChem (CID 103368343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).