2-[(6-chloronaphthalen-2-yl)methoxy]-3,3,3-trifluoro-2-methylpropanoic acid

C15H12ClF3O3 — CID 13384289

IUPAC2-[(6-chloronaphthalen-2-yl)methoxy]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(OCc1ccc2cc(Cl)ccc2c1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C15H12ClF3O3/c1-14(13(20)21,15(17,18)19)22-8-9-2-3-11-7-12(16)5-4-10(11)6-9/h2-7H,8H2,1H3,(H,20,21)
InChIKeyKRAQQGMBUFZWSR-UHFFFAOYSA-N
MW332.70 g/mol
LogP4.42
Rot. Bonds4

About 2-[(6-chloronaphthalen-2-yl)methoxy]-3,3,3-trifluoro-2-methylpropanoic acid

2-[(6-chloronaphthalen-2-yl)methoxy]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 13384289) has the molecular formula C15H12ClF3O3 and a molecular weight of 332.70 g/mol. Its IUPAC name is 2-[(6-chloronaphthalen-2-yl)methoxy]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(6-chloronaphthalen-2-yl)methoxy]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID13384289
Molecular FormulaC15H12ClF3O3
Molecular Weight332.70 g/mol
Exact Mass332.04
IUPAC Name2-[(6-chloronaphthalen-2-yl)methoxy]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(OCc1ccc2cc(Cl)ccc2c1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C15H12ClF3O3/c1-14(13(20)21,15(17,18)19)22-8-9-2-3-11-7-12(16)5-4-10(11)6-9/h2-7H,8H2,1H3,(H,20,21)
InChIKeyKRAQQGMBUFZWSR-UHFFFAOYSA-N
XLogP4.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.70
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloronaphthalen-2-yl)methoxy]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(6-chloronaphthalen-2-yl)methoxy]-3,3,3-trifluoro-2-methylpropanoic acid (CID 13384289) is 2-[(6-chloronaphthalen-2-yl)methoxy]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(6-chloronaphthalen-2-yl)methoxy]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(6-chloronaphthalen-2-yl)methoxy]-3,3,3-trifluoro-2-methylpropanoic acid is CC(OCc1ccc2cc(Cl)ccc2c1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[(6-chloronaphthalen-2-yl)methoxy]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is KRAQQGMBUFZWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3O3/c1-14(13(20)21,15(17,18)19)22-8-9-2-3-11-7-12(16)5-4-10(11)6-9/h2-7H,8H2,1H3,(H,20,21).
What are the key properties of 2-[(6-chloronaphthalen-2-yl)methoxy]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(6-chloronaphthalen-2-yl)methoxy]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 332.70 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloronaphthalen-2-yl)methoxy]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 13384289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).