1-ethyl-N-[3-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]-7-(trifluoromethyl)quinolin-4-imine

C27H22F6N2O — CID 71682954

IUPAC1-ethyl-N-[3-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]-7-(trifluoromethyl)quinolin-4-imine
SMILESCCn1cc/c(=N\c2cccc(CCc3ccc(OC(F)(F)F)cc3)c2)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C27H22F6N2O/c1-2-35-15-14-24(23-13-10-20(17-25(23)35)26(28,29)30)34-21-5-3-4-19(16-21)7-6-18-8-11-22(12-9-18)36-27(31,32)33/h3-5,8-17H,2,6-7H2,1H3/b34-24+
InChIKeyBACUAGZFCYZBLK-JGRMKTMXSA-N
MW504.47 g/mol
LogP7.60
Rot. Bonds6

About 1-ethyl-N-[3-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]-7-(trifluoromethyl)quinolin-4-imine

1-ethyl-N-[3-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]-7-(trifluoromethyl)quinolin-4-imine (PubChem CID 71682954) has the molecular formula C27H22F6N2O and a molecular weight of 504.47 g/mol. Its IUPAC name is 1-ethyl-N-[3-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]-7-(trifluoromethyl)quinolin-4-imine.

Molecular Properties

Compound Name1-ethyl-N-[3-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]-7-(trifluoromethyl)quinolin-4-imine
PubChem CID71682954
Molecular FormulaC27H22F6N2O
Molecular Weight504.47 g/mol
Exact Mass504.16
IUPAC Name1-ethyl-N-[3-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]-7-(trifluoromethyl)quinolin-4-imine
SMILESCCn1cc/c(=N\c2cccc(CCc3ccc(OC(F)(F)F)cc3)c2)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C27H22F6N2O/c1-2-35-15-14-24(23-13-10-20(17-25(23)35)26(28,29)30)34-21-5-3-4-19(16-21)7-6-18-8-11-22(12-9-18)36-27(31,32)33/h3-5,8-17H,2,6-7H2,1H3/b34-24+
InChIKeyBACUAGZFCYZBLK-JGRMKTMXSA-N
XLogP7.60
TPSA26.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.47
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[3-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]-7-(trifluoromethyl)quinolin-4-imine?
The IUPAC name of 1-ethyl-N-[3-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]-7-(trifluoromethyl)quinolin-4-imine (CID 71682954) is 1-ethyl-N-[3-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]-7-(trifluoromethyl)quinolin-4-imine.
What is the SMILES notation for 1-ethyl-N-[3-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]-7-(trifluoromethyl)quinolin-4-imine?
The canonical SMILES for 1-ethyl-N-[3-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]-7-(trifluoromethyl)quinolin-4-imine is CCn1cc/c(=N\c2cccc(CCc3ccc(OC(F)(F)F)cc3)c2)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of 1-ethyl-N-[3-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]-7-(trifluoromethyl)quinolin-4-imine?
The InChIKey is BACUAGZFCYZBLK-JGRMKTMXSA-N. The full InChI is InChI=1S/C27H22F6N2O/c1-2-35-15-14-24(23-13-10-20(17-25(23)35)26(28,29)30)34-21-5-3-4-19(16-21)7-6-18-8-11-22(12-9-18)36-27(31,32)33/h3-5,8-17H,2,6-7H2,1H3/b34-24+.
What are the key properties of 1-ethyl-N-[3-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]-7-(trifluoromethyl)quinolin-4-imine?
1-ethyl-N-[3-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]-7-(trifluoromethyl)quinolin-4-imine has a molecular weight of 504.47 g/mol, XLogP of 7.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[3-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]-7-(trifluoromethyl)quinolin-4-imine is sourced from PubChem (CID 71682954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).