(3R)-6-bromo-3-(4-ethenylphenyl)-3-(trifluoromethyl)-4H-quinoline

C18H13BrF3N — CID 172643153

IUPAC(3R)-6-bromo-3-(4-ethenylphenyl)-3-(trifluoromethyl)-4H-quinoline
SMILESC=Cc1ccc([C@@]2(C(F)(F)F)C=Nc3ccc(Br)cc3C2)cc1
InChIInChI=1S/C18H13BrF3N/c1-2-12-3-5-14(6-4-12)17(18(20,21)22)10-13-9-15(19)7-8-16(13)23-11-17/h2-9,11H,1,10H2/t17-/m0/s1
InChIKeyBNUMSHBDLSRTAV-KRWDZBQOSA-N
MW380.21 g/mol
LogP5.85
Rot. Bonds2

About (3R)-6-bromo-3-(4-ethenylphenyl)-3-(trifluoromethyl)-4H-quinoline

(3R)-6-bromo-3-(4-ethenylphenyl)-3-(trifluoromethyl)-4H-quinoline (PubChem CID 172643153) has the molecular formula C18H13BrF3N and a molecular weight of 380.21 g/mol. Its IUPAC name is (3R)-6-bromo-3-(4-ethenylphenyl)-3-(trifluoromethyl)-4H-quinoline.

Molecular Properties

Compound Name(3R)-6-bromo-3-(4-ethenylphenyl)-3-(trifluoromethyl)-4H-quinoline
PubChem CID172643153
Molecular FormulaC18H13BrF3N
Molecular Weight380.21 g/mol
Exact Mass379.02
IUPAC Name(3R)-6-bromo-3-(4-ethenylphenyl)-3-(trifluoromethyl)-4H-quinoline
SMILESC=Cc1ccc([C@@]2(C(F)(F)F)C=Nc3ccc(Br)cc3C2)cc1
InChIInChI=1S/C18H13BrF3N/c1-2-12-3-5-14(6-4-12)17(18(20,21)22)10-13-9-15(19)7-8-16(13)23-11-17/h2-9,11H,1,10H2/t17-/m0/s1
InChIKeyBNUMSHBDLSRTAV-KRWDZBQOSA-N
XLogP5.85
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.21
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3R)-6-bromo-3-(4-ethenylphenyl)-3-(trifluoromethyl)-4H-quinoline?
The IUPAC name of (3R)-6-bromo-3-(4-ethenylphenyl)-3-(trifluoromethyl)-4H-quinoline (CID 172643153) is (3R)-6-bromo-3-(4-ethenylphenyl)-3-(trifluoromethyl)-4H-quinoline.
What is the SMILES notation for (3R)-6-bromo-3-(4-ethenylphenyl)-3-(trifluoromethyl)-4H-quinoline?
The canonical SMILES for (3R)-6-bromo-3-(4-ethenylphenyl)-3-(trifluoromethyl)-4H-quinoline is C=Cc1ccc([C@@]2(C(F)(F)F)C=Nc3ccc(Br)cc3C2)cc1.
What is the InChIKey of (3R)-6-bromo-3-(4-ethenylphenyl)-3-(trifluoromethyl)-4H-quinoline?
The InChIKey is BNUMSHBDLSRTAV-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H13BrF3N/c1-2-12-3-5-14(6-4-12)17(18(20,21)22)10-13-9-15(19)7-8-16(13)23-11-17/h2-9,11H,1,10H2/t17-/m0/s1.
What are the key properties of (3R)-6-bromo-3-(4-ethenylphenyl)-3-(trifluoromethyl)-4H-quinoline?
(3R)-6-bromo-3-(4-ethenylphenyl)-3-(trifluoromethyl)-4H-quinoline has a molecular weight of 380.21 g/mol, XLogP of 5.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-bromo-3-(4-ethenylphenyl)-3-(trifluoromethyl)-4H-quinoline is sourced from PubChem (CID 172643153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).