(2S,4R)-6-methoxy-4-phenyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline

C17H16F3NO — CID 23237017

IUPAC(2S,4R)-6-methoxy-4-phenyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline
SMILESCOc1ccc2c(c1)[C@@H](c1ccccc1)C[C@@H](C(F)(F)F)N2
InChIInChI=1S/C17H16F3NO/c1-22-12-7-8-15-14(9-12)13(11-5-3-2-4-6-11)10-16(21-15)17(18,19)20/h2-9,13,16,21H,10H2,1H3/t13-,16+/m1/s1
InChIKeyCITUTIYQAMKDFM-CJNGLKHVSA-N
MW307.31 g/mol
LogP4.57
Rot. Bonds2

About (2S,4R)-6-methoxy-4-phenyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline

(2S,4R)-6-methoxy-4-phenyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline (PubChem CID 23237017) has the molecular formula C17H16F3NO and a molecular weight of 307.31 g/mol. Its IUPAC name is (2S,4R)-6-methoxy-4-phenyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name(2S,4R)-6-methoxy-4-phenyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline
PubChem CID23237017
Molecular FormulaC17H16F3NO
Molecular Weight307.31 g/mol
Exact Mass307.12
IUPAC Name(2S,4R)-6-methoxy-4-phenyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline
SMILESCOc1ccc2c(c1)[C@@H](c1ccccc1)C[C@@H](C(F)(F)F)N2
InChIInChI=1S/C17H16F3NO/c1-22-12-7-8-15-14(9-12)13(11-5-3-2-4-6-11)10-16(21-15)17(18,19)20/h2-9,13,16,21H,10H2,1H3/t13-,16+/m1/s1
InChIKeyCITUTIYQAMKDFM-CJNGLKHVSA-N
XLogP4.57
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-6-methoxy-4-phenyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline?
The IUPAC name of (2S,4R)-6-methoxy-4-phenyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline (CID 23237017) is (2S,4R)-6-methoxy-4-phenyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for (2S,4R)-6-methoxy-4-phenyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline?
The canonical SMILES for (2S,4R)-6-methoxy-4-phenyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline is COc1ccc2c(c1)[C@@H](c1ccccc1)C[C@@H](C(F)(F)F)N2.
What is the InChIKey of (2S,4R)-6-methoxy-4-phenyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline?
The InChIKey is CITUTIYQAMKDFM-CJNGLKHVSA-N. The full InChI is InChI=1S/C17H16F3NO/c1-22-12-7-8-15-14(9-12)13(11-5-3-2-4-6-11)10-16(21-15)17(18,19)20/h2-9,13,16,21H,10H2,1H3/t13-,16+/m1/s1.
What are the key properties of (2S,4R)-6-methoxy-4-phenyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline?
(2S,4R)-6-methoxy-4-phenyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline has a molecular weight of 307.31 g/mol, XLogP of 4.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-6-methoxy-4-phenyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 23237017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).