ethyl 2-phenyl-3-[4-(trifluoromethyl)anilino]cyclohexene-1-carboxylate

C22H22F3NO2 — CID 138971352

IUPACethyl 2-phenyl-3-[4-(trifluoromethyl)anilino]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)C(Nc2ccc(C(F)(F)F)cc2)CCC1
InChIInChI=1S/C22H22F3NO2/c1-2-28-21(27)18-9-6-10-19(20(18)15-7-4-3-5-8-15)26-17-13-11-16(12-14-17)22(23,24)25/h3-5,7-8,11-14,19,26H,2,6,9-10H2,1H3
InChIKeyNFUULQRYAKQOIL-UHFFFAOYSA-N
MW389.42 g/mol
LogP5.69
Rot. Bonds5

About ethyl 2-phenyl-3-[4-(trifluoromethyl)anilino]cyclohexene-1-carboxylate

ethyl 2-phenyl-3-[4-(trifluoromethyl)anilino]cyclohexene-1-carboxylate (PubChem CID 138971352) has the molecular formula C22H22F3NO2 and a molecular weight of 389.42 g/mol. Its IUPAC name is ethyl 2-phenyl-3-[4-(trifluoromethyl)anilino]cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-phenyl-3-[4-(trifluoromethyl)anilino]cyclohexene-1-carboxylate
PubChem CID138971352
Molecular FormulaC22H22F3NO2
Molecular Weight389.42 g/mol
Exact Mass389.16
IUPAC Nameethyl 2-phenyl-3-[4-(trifluoromethyl)anilino]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)C(Nc2ccc(C(F)(F)F)cc2)CCC1
InChIInChI=1S/C22H22F3NO2/c1-2-28-21(27)18-9-6-10-19(20(18)15-7-4-3-5-8-15)26-17-13-11-16(12-14-17)22(23,24)25/h3-5,7-8,11-14,19,26H,2,6,9-10H2,1H3
InChIKeyNFUULQRYAKQOIL-UHFFFAOYSA-N
XLogP5.69
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.42
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Stk830030
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-phenyl-3-[4-(trifluoromethyl)anilino]cyclohexene-1-carboxylate?
The IUPAC name of ethyl 2-phenyl-3-[4-(trifluoromethyl)anilino]cyclohexene-1-carboxylate (CID 138971352) is ethyl 2-phenyl-3-[4-(trifluoromethyl)anilino]cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 2-phenyl-3-[4-(trifluoromethyl)anilino]cyclohexene-1-carboxylate?
The canonical SMILES for ethyl 2-phenyl-3-[4-(trifluoromethyl)anilino]cyclohexene-1-carboxylate is CCOC(=O)C1=C(c2ccccc2)C(Nc2ccc(C(F)(F)F)cc2)CCC1.
What is the InChIKey of ethyl 2-phenyl-3-[4-(trifluoromethyl)anilino]cyclohexene-1-carboxylate?
The InChIKey is NFUULQRYAKQOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO2/c1-2-28-21(27)18-9-6-10-19(20(18)15-7-4-3-5-8-15)26-17-13-11-16(12-14-17)22(23,24)25/h3-5,7-8,11-14,19,26H,2,6,9-10H2,1H3.
What are the key properties of ethyl 2-phenyl-3-[4-(trifluoromethyl)anilino]cyclohexene-1-carboxylate?
ethyl 2-phenyl-3-[4-(trifluoromethyl)anilino]cyclohexene-1-carboxylate has a molecular weight of 389.42 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-phenyl-3-[4-(trifluoromethyl)anilino]cyclohexene-1-carboxylate is sourced from PubChem (CID 138971352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).