3-(2-Fluoro-phenylamino)-cyclohexanecarboxylic acid ethyl ester

C15H20FNO2 — CID 68598367

IUPACethyl 3-(2-fluoroanilino)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCCC(C1)NC2=CC=CC=C2F
InChIInChI=1S/C15H20FNO2/c1-2-19-15(18)11-6-5-7-12(10-11)17-14-9-4-3-8-13(14)16/h3-4,8-9,11-12,17H,2,5-7,10H2,1H3
InChIKeyQQGNXQPQGHSFOM-UHFFFAOYSA-N
MW265.32 g/mol
LogP3.50
Rot. Bonds5

About 3-(2-Fluoro-phenylamino)-cyclohexanecarboxylic acid ethyl ester

3-(2-Fluoro-phenylamino)-cyclohexanecarboxylic acid ethyl ester (PubChem CID 68598367) has the molecular formula C15H20FNO2 and a molecular weight of 265.32 g/mol. Its IUPAC name is ethyl 3-(2-fluoroanilino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name3-(2-Fluoro-phenylamino)-cyclohexanecarboxylic acid ethyl ester
PubChem CID68598367
Molecular FormulaC15H20FNO2
Molecular Weight265.32 g/mol
Exact Mass265.15
IUPAC Nameethyl 3-(2-fluoroanilino)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCCC(C1)NC2=CC=CC=C2F
InChIInChI=1S/C15H20FNO2/c1-2-19-15(18)11-6-5-7-12(10-11)17-14-9-4-3-8-13(14)16/h3-4,8-9,11-12,17H,2,5-7,10H2,1H3
InChIKeyQQGNXQPQGHSFOM-UHFFFAOYSA-N
XLogP3.50
TPSA38.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity298

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-Fluoro-phenylamino)-cyclohexanecarboxylic acid ethyl ester?
The IUPAC name of 3-(2-Fluoro-phenylamino)-cyclohexanecarboxylic acid ethyl ester (CID 68598367) is ethyl 3-(2-fluoroanilino)cyclohexane-1-carboxylate.
What is the SMILES notation for 3-(2-Fluoro-phenylamino)-cyclohexanecarboxylic acid ethyl ester?
The canonical SMILES for 3-(2-Fluoro-phenylamino)-cyclohexanecarboxylic acid ethyl ester is CCOC(=O)C1CCCC(C1)NC2=CC=CC=C2F.
What is the InChIKey of 3-(2-Fluoro-phenylamino)-cyclohexanecarboxylic acid ethyl ester?
The InChIKey is QQGNXQPQGHSFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO2/c1-2-19-15(18)11-6-5-7-12(10-11)17-14-9-4-3-8-13(14)16/h3-4,8-9,11-12,17H,2,5-7,10H2,1H3.
What are the key properties of 3-(2-Fluoro-phenylamino)-cyclohexanecarboxylic acid ethyl ester?
3-(2-Fluoro-phenylamino)-cyclohexanecarboxylic acid ethyl ester has a molecular weight of 265.32 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-Fluoro-phenylamino)-cyclohexanecarboxylic acid ethyl ester is sourced from PubChem (CID 68598367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).