[3,5-bis(trifluoromethyl)phenyl]-quinolin-2-ylmethanone

C18H9F6NO — CID 45269282

IUPAC[3,5-bis(trifluoromethyl)phenyl]-quinolin-2-ylmethanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc2ccccc2n1
InChIInChI=1S/C18H9F6NO/c19-17(20,21)12-7-11(8-13(9-12)18(22,23)24)16(26)15-6-5-10-3-1-2-4-14(10)25-15/h1-9H
InChIKeyHFANBJREPNSQPY-UHFFFAOYSA-N
MW369.26 g/mol
LogP5.50
Rot. Bonds2

About [3,5-bis(trifluoromethyl)phenyl]-quinolin-2-ylmethanone

[3,5-bis(trifluoromethyl)phenyl]-quinolin-2-ylmethanone (PubChem CID 45269282) has the molecular formula C18H9F6NO and a molecular weight of 369.26 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-quinolin-2-ylmethanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-quinolin-2-ylmethanone
PubChem CID45269282
Molecular FormulaC18H9F6NO
Molecular Weight369.26 g/mol
Exact Mass369.06
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-quinolin-2-ylmethanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc2ccccc2n1
InChIInChI=1S/C18H9F6NO/c19-17(20,21)12-7-11(8-13(9-12)18(22,23)24)16(26)15-6-5-10-3-1-2-4-14(10)25-15/h1-9H
InChIKeyHFANBJREPNSQPY-UHFFFAOYSA-N
XLogP5.50
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.26
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-quinolin-2-ylmethanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-quinolin-2-ylmethanone (CID 45269282) is [3,5-bis(trifluoromethyl)phenyl]-quinolin-2-ylmethanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-quinolin-2-ylmethanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-quinolin-2-ylmethanone is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc2ccccc2n1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-quinolin-2-ylmethanone?
The InChIKey is HFANBJREPNSQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F6NO/c19-17(20,21)12-7-11(8-13(9-12)18(22,23)24)16(26)15-6-5-10-3-1-2-4-14(10)25-15/h1-9H.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-quinolin-2-ylmethanone?
[3,5-bis(trifluoromethyl)phenyl]-quinolin-2-ylmethanone has a molecular weight of 369.26 g/mol, XLogP of 5.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-quinolin-2-ylmethanone is sourced from PubChem (CID 45269282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).