1-(3-fluoro-5-methylanilino)-2-methoxycyclohexane-1-carboxylic acid

C15H20FNO3 — CID 106873205

IUPAC1-(3-fluoro-5-methylanilino)-2-methoxycyclohexane-1-carboxylic acid
SMILESCOC1CCCCC1(Nc1cc(C)cc(F)c1)C(=O)O
InChIInChI=1S/C15H20FNO3/c1-10-7-11(16)9-12(8-10)17-15(14(18)19)6-4-3-5-13(15)20-2/h7-9,13,17H,3-6H2,1-2H3,(H,18,19)
InChIKeyGRGJXGNQONMTPC-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.96
Rot. Bonds4

About 1-(3-fluoro-5-methylanilino)-2-methoxycyclohexane-1-carboxylic acid

1-(3-fluoro-5-methylanilino)-2-methoxycyclohexane-1-carboxylic acid (PubChem CID 106873205) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is 1-(3-fluoro-5-methylanilino)-2-methoxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-fluoro-5-methylanilino)-2-methoxycyclohexane-1-carboxylic acid
PubChem CID106873205
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Name1-(3-fluoro-5-methylanilino)-2-methoxycyclohexane-1-carboxylic acid
SMILESCOC1CCCCC1(Nc1cc(C)cc(F)c1)C(=O)O
InChIInChI=1S/C15H20FNO3/c1-10-7-11(16)9-12(8-10)17-15(14(18)19)6-4-3-5-13(15)20-2/h7-9,13,17H,3-6H2,1-2H3,(H,18,19)
InChIKeyGRGJXGNQONMTPC-UHFFFAOYSA-N
XLogP2.96
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-5-methylanilino)-2-methoxycyclohexane-1-carboxylic acid?
The IUPAC name of 1-(3-fluoro-5-methylanilino)-2-methoxycyclohexane-1-carboxylic acid (CID 106873205) is 1-(3-fluoro-5-methylanilino)-2-methoxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(3-fluoro-5-methylanilino)-2-methoxycyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(3-fluoro-5-methylanilino)-2-methoxycyclohexane-1-carboxylic acid is COC1CCCCC1(Nc1cc(C)cc(F)c1)C(=O)O.
What is the InChIKey of 1-(3-fluoro-5-methylanilino)-2-methoxycyclohexane-1-carboxylic acid?
The InChIKey is GRGJXGNQONMTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3/c1-10-7-11(16)9-12(8-10)17-15(14(18)19)6-4-3-5-13(15)20-2/h7-9,13,17H,3-6H2,1-2H3,(H,18,19).
What are the key properties of 1-(3-fluoro-5-methylanilino)-2-methoxycyclohexane-1-carboxylic acid?
1-(3-fluoro-5-methylanilino)-2-methoxycyclohexane-1-carboxylic acid has a molecular weight of 281.33 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-5-methylanilino)-2-methoxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 106873205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).