(3-fluoro-3-methylbutyl) naphthalene-2-carboxylate

C16H17FO2 — CID 164683806

IUPAC(3-fluoro-3-methylbutyl) naphthalene-2-carboxylate
SMILESCC(C)(F)CCOC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C16H17FO2/c1-16(2,17)9-10-19-15(18)14-8-7-12-5-3-4-6-13(12)11-14/h3-8,11H,9-10H2,1-2H3
InChIKeyQLHSIDDVLSDOTH-UHFFFAOYSA-N
MW260.31 g/mol
LogP4.13
Rot. Bonds4

About (3-fluoro-3-methylbutyl) naphthalene-2-carboxylate

(3-fluoro-3-methylbutyl) naphthalene-2-carboxylate (PubChem CID 164683806) has the molecular formula C16H17FO2 and a molecular weight of 260.31 g/mol. Its IUPAC name is (3-fluoro-3-methylbutyl) naphthalene-2-carboxylate.

Molecular Properties

Compound Name(3-fluoro-3-methylbutyl) naphthalene-2-carboxylate
PubChem CID164683806
Molecular FormulaC16H17FO2
Molecular Weight260.31 g/mol
Exact Mass260.12
IUPAC Name(3-fluoro-3-methylbutyl) naphthalene-2-carboxylate
SMILESCC(C)(F)CCOC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C16H17FO2/c1-16(2,17)9-10-19-15(18)14-8-7-12-5-3-4-6-13(12)11-14/h3-8,11H,9-10H2,1-2H3
InChIKeyQLHSIDDVLSDOTH-UHFFFAOYSA-N
XLogP4.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-3-methylbutyl) naphthalene-2-carboxylate?
The IUPAC name of (3-fluoro-3-methylbutyl) naphthalene-2-carboxylate (CID 164683806) is (3-fluoro-3-methylbutyl) naphthalene-2-carboxylate.
What is the SMILES notation for (3-fluoro-3-methylbutyl) naphthalene-2-carboxylate?
The canonical SMILES for (3-fluoro-3-methylbutyl) naphthalene-2-carboxylate is CC(C)(F)CCOC(=O)c1ccc2ccccc2c1.
What is the InChIKey of (3-fluoro-3-methylbutyl) naphthalene-2-carboxylate?
The InChIKey is QLHSIDDVLSDOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FO2/c1-16(2,17)9-10-19-15(18)14-8-7-12-5-3-4-6-13(12)11-14/h3-8,11H,9-10H2,1-2H3.
What are the key properties of (3-fluoro-3-methylbutyl) naphthalene-2-carboxylate?
(3-fluoro-3-methylbutyl) naphthalene-2-carboxylate has a molecular weight of 260.31 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-3-methylbutyl) naphthalene-2-carboxylate is sourced from PubChem (CID 164683806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).