(2R,3R)-3-butyl-4-ethyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline

C22H26F3N — CID 143070033

IUPAC(2R,3R)-3-butyl-4-ethyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline
SMILESCCCC[C@@H]1C(CC)c2cc(C(F)(F)F)ccc2N[C@H]1c1ccccc1
InChIInChI=1S/C22H26F3N/c1-3-5-11-18-17(4-2)19-14-16(22(23,24)25)12-13-20(19)26-21(18)15-9-7-6-8-10-15/h6-10,12-14,17-18,21,26H,3-5,11H2,1-2H3/t17?,18-,21+/m1/s1
InChIKeyBTNISFVCPSIFJP-MBSQGRNLSA-N
MW361.45 g/mol
LogP7.17
Rot. Bonds5

About (2R,3R)-3-butyl-4-ethyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline

(2R,3R)-3-butyl-4-ethyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline (PubChem CID 143070033) has the molecular formula C22H26F3N and a molecular weight of 361.45 g/mol. Its IUPAC name is (2R,3R)-3-butyl-4-ethyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name(2R,3R)-3-butyl-4-ethyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline
PubChem CID143070033
Molecular FormulaC22H26F3N
Molecular Weight361.45 g/mol
Exact Mass361.20
IUPAC Name(2R,3R)-3-butyl-4-ethyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline
SMILESCCCC[C@@H]1C(CC)c2cc(C(F)(F)F)ccc2N[C@H]1c1ccccc1
InChIInChI=1S/C22H26F3N/c1-3-5-11-18-17(4-2)19-14-16(22(23,24)25)12-13-20(19)26-21(18)15-9-7-6-8-10-15/h6-10,12-14,17-18,21,26H,3-5,11H2,1-2H3/t17?,18-,21+/m1/s1
InChIKeyBTNISFVCPSIFJP-MBSQGRNLSA-N
XLogP7.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.45
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-butyl-4-ethyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline?
The IUPAC name of (2R,3R)-3-butyl-4-ethyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline (CID 143070033) is (2R,3R)-3-butyl-4-ethyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for (2R,3R)-3-butyl-4-ethyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline?
The canonical SMILES for (2R,3R)-3-butyl-4-ethyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline is CCCC[C@@H]1C(CC)c2cc(C(F)(F)F)ccc2N[C@H]1c1ccccc1.
What is the InChIKey of (2R,3R)-3-butyl-4-ethyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline?
The InChIKey is BTNISFVCPSIFJP-MBSQGRNLSA-N. The full InChI is InChI=1S/C22H26F3N/c1-3-5-11-18-17(4-2)19-14-16(22(23,24)25)12-13-20(19)26-21(18)15-9-7-6-8-10-15/h6-10,12-14,17-18,21,26H,3-5,11H2,1-2H3/t17?,18-,21+/m1/s1.
What are the key properties of (2R,3R)-3-butyl-4-ethyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline?
(2R,3R)-3-butyl-4-ethyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline has a molecular weight of 361.45 g/mol, XLogP of 7.17, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-butyl-4-ethyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 143070033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).