3-[(Z)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-2-chloroquinoline

C19H10ClF6N — CID 127041142

IUPAC3-[(Z)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-2-chloroquinoline
SMILESFC(F)(F)c1cc(/C=C\c2cc3ccccc3nc2Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C19H10ClF6N/c20-17-13(9-12-3-1-2-4-16(12)27-17)6-5-11-7-14(18(21,22)23)10-15(8-11)19(24,25)26/h1-10H/b6-5-
InChIKeyWWQPNRYVJMBMMH-WAYWQWQTSA-N
MW401.74 g/mol
LogP7.10
Rot. Bonds2

About 3-[(Z)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-2-chloroquinoline

3-[(Z)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-2-chloroquinoline (PubChem CID 127041142) has the molecular formula C19H10ClF6N and a molecular weight of 401.74 g/mol. Its IUPAC name is 3-[(Z)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-2-chloroquinoline.

Molecular Properties

Compound Name3-[(Z)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-2-chloroquinoline
PubChem CID127041142
Molecular FormulaC19H10ClF6N
Molecular Weight401.74 g/mol
Exact Mass401.04
IUPAC Name3-[(Z)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-2-chloroquinoline
SMILESFC(F)(F)c1cc(/C=C\c2cc3ccccc3nc2Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C19H10ClF6N/c20-17-13(9-12-3-1-2-4-16(12)27-17)6-5-11-7-14(18(21,22)23)10-15(8-11)19(24,25)26/h1-10H/b6-5-
InChIKeyWWQPNRYVJMBMMH-WAYWQWQTSA-N
XLogP7.10
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.74
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-2-chloroquinoline?
The IUPAC name of 3-[(Z)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-2-chloroquinoline (CID 127041142) is 3-[(Z)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-2-chloroquinoline.
What is the SMILES notation for 3-[(Z)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-2-chloroquinoline?
The canonical SMILES for 3-[(Z)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-2-chloroquinoline is FC(F)(F)c1cc(/C=C\c2cc3ccccc3nc2Cl)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[(Z)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-2-chloroquinoline?
The InChIKey is WWQPNRYVJMBMMH-WAYWQWQTSA-N. The full InChI is InChI=1S/C19H10ClF6N/c20-17-13(9-12-3-1-2-4-16(12)27-17)6-5-11-7-14(18(21,22)23)10-15(8-11)19(24,25)26/h1-10H/b6-5-.
What are the key properties of 3-[(Z)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-2-chloroquinoline?
3-[(Z)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-2-chloroquinoline has a molecular weight of 401.74 g/mol, XLogP of 7.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-2-chloroquinoline is sourced from PubChem (CID 127041142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).