ethyl 3-(3-chloro-5-fluoroanilino)cyclohexane-1-carboxylate

C15H19ClFNO2 — CID 107363795

IUPACethyl 3-(3-chloro-5-fluoroanilino)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCCC(Nc2cc(F)cc(Cl)c2)C1
InChIInChI=1S/C15H19ClFNO2/c1-2-20-15(19)10-4-3-5-13(6-10)18-14-8-11(16)7-12(17)9-14/h7-10,13,18H,2-6H2,1H3
InChIKeyYMBQMSYZBABJBW-UHFFFAOYSA-N
MW299.77 g/mol
LogP4.01
Rot. Bonds4

About ethyl 3-(3-chloro-5-fluoroanilino)cyclohexane-1-carboxylate

ethyl 3-(3-chloro-5-fluoroanilino)cyclohexane-1-carboxylate (PubChem CID 107363795) has the molecular formula C15H19ClFNO2 and a molecular weight of 299.77 g/mol. Its IUPAC name is ethyl 3-(3-chloro-5-fluoroanilino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-chloro-5-fluoroanilino)cyclohexane-1-carboxylate
PubChem CID107363795
Molecular FormulaC15H19ClFNO2
Molecular Weight299.77 g/mol
Exact Mass299.11
IUPAC Nameethyl 3-(3-chloro-5-fluoroanilino)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCCC(Nc2cc(F)cc(Cl)c2)C1
InChIInChI=1S/C15H19ClFNO2/c1-2-20-15(19)10-4-3-5-13(6-10)18-14-8-11(16)7-12(17)9-14/h7-10,13,18H,2-6H2,1H3
InChIKeyYMBQMSYZBABJBW-UHFFFAOYSA-N
XLogP4.01
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.77
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-chloro-5-fluoroanilino)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 3-(3-chloro-5-fluoroanilino)cyclohexane-1-carboxylate (CID 107363795) is ethyl 3-(3-chloro-5-fluoroanilino)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 3-(3-chloro-5-fluoroanilino)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 3-(3-chloro-5-fluoroanilino)cyclohexane-1-carboxylate is CCOC(=O)C1CCCC(Nc2cc(F)cc(Cl)c2)C1.
What is the InChIKey of ethyl 3-(3-chloro-5-fluoroanilino)cyclohexane-1-carboxylate?
The InChIKey is YMBQMSYZBABJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFNO2/c1-2-20-15(19)10-4-3-5-13(6-10)18-14-8-11(16)7-12(17)9-14/h7-10,13,18H,2-6H2,1H3.
What are the key properties of ethyl 3-(3-chloro-5-fluoroanilino)cyclohexane-1-carboxylate?
ethyl 3-(3-chloro-5-fluoroanilino)cyclohexane-1-carboxylate has a molecular weight of 299.77 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-chloro-5-fluoroanilino)cyclohexane-1-carboxylate is sourced from PubChem (CID 107363795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).