3-methyl-2-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydroquinoline

C16H14F3N — CID 115503214

IUPAC3-methyl-2-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydroquinoline
SMILESCC1Cc2ccccc2NC1c1cc(F)c(F)cc1F
InChIInChI=1S/C16H14F3N/c1-9-6-10-4-2-3-5-15(10)20-16(9)11-7-13(18)14(19)8-12(11)17/h2-5,7-9,16,20H,6H2,1H3
InChIKeyQRZKXXKQQBIUDP-UHFFFAOYSA-N
MW277.29 g/mol
LogP4.45
Rot. Bonds1

About 3-methyl-2-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydroquinoline

3-methyl-2-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydroquinoline (PubChem CID 115503214) has the molecular formula C16H14F3N and a molecular weight of 277.29 g/mol. Its IUPAC name is 3-methyl-2-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name3-methyl-2-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydroquinoline
PubChem CID115503214
Molecular FormulaC16H14F3N
Molecular Weight277.29 g/mol
Exact Mass277.11
IUPAC Name3-methyl-2-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydroquinoline
SMILESCC1Cc2ccccc2NC1c1cc(F)c(F)cc1F
InChIInChI=1S/C16H14F3N/c1-9-6-10-4-2-3-5-15(10)20-16(9)11-7-13(18)14(19)8-12(11)17/h2-5,7-9,16,20H,6H2,1H3
InChIKeyQRZKXXKQQBIUDP-UHFFFAOYSA-N
XLogP4.45
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(2,3-difluorophenyl)-3-methyl-1,2,3,4-tetrahydroquinoline
CID 115502761
(2S,3S)-2,3-dimethyl-1,2,3,4-tetrahydroquinoline
CID 102507922
2-(2-methoxy-3,4-dimethylphenyl)-3-methyl-1,2,3,4-tetrahydroquinoline
CID 106781932
(2R,3R)-2-(fluoromethyl)-3-methyl-1,2,3,4-tetrahydroquinoline
CID 139326096
(2R,3S)-2-cyclopropyl-3-methyl-1,2,3,4-tetrahydroquinoline
CID 139325811
2-[(3-fluorophenyl)methyl]-3-methyl-1,2,3,4-tetrahydroquinoline
CID 106777861
(2R,3R)-2-ethyl-3-methyl-1,2,3,4-tetrahydroquinoline
CID 15312191
(2R)-2-methyl-2,3-dihydro-1H-indole;hydrochloride
CID 155819591
2-cycloheptyl-3-methyl-1,2,3,4-tetrahydroquinoline
CID 106781039
2-(2-cyclopropylethyl)-3-methyl-1,2,3,4-tetrahydroquinoline
CID 106779885
(2S)-2-[(2S)-2,3-dihydro-1H-indol-2-yl]-2,3-dihydro-1H-indole
CID 139181598
2-(3,4-dimethylcyclohexyl)-3-methyl-1,2,3,4-tetrahydroquinoline
CID 106779529

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydroquinoline?
The IUPAC name of 3-methyl-2-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydroquinoline (CID 115503214) is 3-methyl-2-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for 3-methyl-2-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydroquinoline?
The canonical SMILES for 3-methyl-2-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydroquinoline is CC1Cc2ccccc2NC1c1cc(F)c(F)cc1F.
What is the InChIKey of 3-methyl-2-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydroquinoline?
The InChIKey is QRZKXXKQQBIUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N/c1-9-6-10-4-2-3-5-15(10)20-16(9)11-7-13(18)14(19)8-12(11)17/h2-5,7-9,16,20H,6H2,1H3.
What are the key properties of 3-methyl-2-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydroquinoline?
3-methyl-2-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydroquinoline has a molecular weight of 277.29 g/mol, XLogP of 4.45, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 115503214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).