6-[4-chloro-3-(trifluoromethyl)phenyl]-6-ethoxycyclohexa-2,4-diene-1-carboxamide

C16H15ClF3NO2 — CID 67529180

IUPAC6-[4-chloro-3-(trifluoromethyl)phenyl]-6-ethoxycyclohexa-2,4-diene-1-carboxamide
SMILESCCOC1(c2ccc(Cl)c(C(F)(F)F)c2)C=CC=CC1C(N)=O
InChIInChI=1S/C16H15ClF3NO2/c1-2-23-15(8-4-3-5-11(15)14(21)22)10-6-7-13(17)12(9-10)16(18,19)20/h3-9,11H,2H2,1H3,(H2,21,22)
InChIKeyOGTKBXSOJQOEHW-UHFFFAOYSA-N
MW345.75 g/mol
LogP3.82
Rot. Bonds4

About 6-[4-chloro-3-(trifluoromethyl)phenyl]-6-ethoxycyclohexa-2,4-diene-1-carboxamide

6-[4-chloro-3-(trifluoromethyl)phenyl]-6-ethoxycyclohexa-2,4-diene-1-carboxamide (PubChem CID 67529180) has the molecular formula C16H15ClF3NO2 and a molecular weight of 345.75 g/mol. Its IUPAC name is 6-[4-chloro-3-(trifluoromethyl)phenyl]-6-ethoxycyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name6-[4-chloro-3-(trifluoromethyl)phenyl]-6-ethoxycyclohexa-2,4-diene-1-carboxamide
PubChem CID67529180
Molecular FormulaC16H15ClF3NO2
Molecular Weight345.75 g/mol
Exact Mass345.07
IUPAC Name6-[4-chloro-3-(trifluoromethyl)phenyl]-6-ethoxycyclohexa-2,4-diene-1-carboxamide
SMILESCCOC1(c2ccc(Cl)c(C(F)(F)F)c2)C=CC=CC1C(N)=O
InChIInChI=1S/C16H15ClF3NO2/c1-2-23-15(8-4-3-5-11(15)14(21)22)10-6-7-13(17)12(9-10)16(18,19)20/h3-9,11H,2H2,1H3,(H2,21,22)
InChIKeyOGTKBXSOJQOEHW-UHFFFAOYSA-N
XLogP3.82
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.75
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[4-chloro-3-(trifluoromethyl)phenyl]-6-ethoxycyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of 6-[4-chloro-3-(trifluoromethyl)phenyl]-6-ethoxycyclohexa-2,4-diene-1-carboxamide (CID 67529180) is 6-[4-chloro-3-(trifluoromethyl)phenyl]-6-ethoxycyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for 6-[4-chloro-3-(trifluoromethyl)phenyl]-6-ethoxycyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for 6-[4-chloro-3-(trifluoromethyl)phenyl]-6-ethoxycyclohexa-2,4-diene-1-carboxamide is CCOC1(c2ccc(Cl)c(C(F)(F)F)c2)C=CC=CC1C(N)=O.
What is the InChIKey of 6-[4-chloro-3-(trifluoromethyl)phenyl]-6-ethoxycyclohexa-2,4-diene-1-carboxamide?
The InChIKey is OGTKBXSOJQOEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3NO2/c1-2-23-15(8-4-3-5-11(15)14(21)22)10-6-7-13(17)12(9-10)16(18,19)20/h3-9,11H,2H2,1H3,(H2,21,22).
What are the key properties of 6-[4-chloro-3-(trifluoromethyl)phenyl]-6-ethoxycyclohexa-2,4-diene-1-carboxamide?
6-[4-chloro-3-(trifluoromethyl)phenyl]-6-ethoxycyclohexa-2,4-diene-1-carboxamide has a molecular weight of 345.75 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-chloro-3-(trifluoromethyl)phenyl]-6-ethoxycyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 67529180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).