sodium 2-fluoro-3-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxylate

C12H12FNaO2 — CID 171787704

IUPACsodium 2-fluoro-3-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxylate
SMILESCc1cc2c(c(C(=O)[O-])c1F)CCCC2.[Na+]
InChIInChI=1S/C12H13FO2.Na/c1-7-6-8-4-2-3-5-9(8)10(11(7)13)12(14)15;/h6H,2-5H2,1H3,(H,14,15);/q;+1/p-1
InChIKeyCGHNTNWTOBIALA-UHFFFAOYSA-M
MW230.21 g/mol
LogP-1.62
Rot. Bonds1

About sodium 2-fluoro-3-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxylate

sodium 2-fluoro-3-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxylate (PubChem CID 171787704) has the molecular formula C12H12FNaO2 and a molecular weight of 230.21 g/mol. Its IUPAC name is sodium 2-fluoro-3-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Namesodium 2-fluoro-3-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxylate
PubChem CID171787704
Molecular FormulaC12H12FNaO2
Molecular Weight230.21 g/mol
Exact Mass230.07
IUPAC Namesodium 2-fluoro-3-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxylate
SMILESCc1cc2c(c(C(=O)[O-])c1F)CCCC2.[Na+]
InChIInChI=1S/C12H13FO2.Na/c1-7-6-8-4-2-3-5-9(8)10(11(7)13)12(14)15;/h6H,2-5H2,1H3,(H,14,15);/q;+1/p-1
InChIKeyCGHNTNWTOBIALA-UHFFFAOYSA-M
XLogP-1.62
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.21
LogP ≤ 5-1.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of sodium 2-fluoro-3-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxylate?
The IUPAC name of sodium 2-fluoro-3-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxylate (CID 171787704) is sodium 2-fluoro-3-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxylate.
What is the SMILES notation for sodium 2-fluoro-3-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxylate?
The canonical SMILES for sodium 2-fluoro-3-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxylate is Cc1cc2c(c(C(=O)[O-])c1F)CCCC2.[Na+].
What is the InChIKey of sodium 2-fluoro-3-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxylate?
The InChIKey is CGHNTNWTOBIALA-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13FO2.Na/c1-7-6-8-4-2-3-5-9(8)10(11(7)13)12(14)15;/h6H,2-5H2,1H3,(H,14,15);/q;+1/p-1.
What are the key properties of sodium 2-fluoro-3-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxylate?
sodium 2-fluoro-3-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxylate has a molecular weight of 230.21 g/mol, XLogP of -1.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-fluoro-3-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxylate is sourced from PubChem (CID 171787704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).