5,7,8-trifluoro-3-propan-2-yl-1,2,3,4-tetrahydroquinoline

C12H14F3N — CID 63386241

IUPAC5,7,8-trifluoro-3-propan-2-yl-1,2,3,4-tetrahydroquinoline
SMILESCC(C)C1CNc2c(F)c(F)cc(F)c2C1
InChIInChI=1S/C12H14F3N/c1-6(2)7-3-8-9(13)4-10(14)11(15)12(8)16-5-7/h4,6-7,16H,3,5H2,1-2H3
InChIKeyNJWLDQTYYUFXKJ-UHFFFAOYSA-N
MW229.24 g/mol
LogP3.34
Rot. Bonds1

About 5,7,8-trifluoro-3-propan-2-yl-1,2,3,4-tetrahydroquinoline

5,7,8-trifluoro-3-propan-2-yl-1,2,3,4-tetrahydroquinoline (PubChem CID 63386241) has the molecular formula C12H14F3N and a molecular weight of 229.24 g/mol. Its IUPAC name is 5,7,8-trifluoro-3-propan-2-yl-1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name5,7,8-trifluoro-3-propan-2-yl-1,2,3,4-tetrahydroquinoline
PubChem CID63386241
Molecular FormulaC12H14F3N
Molecular Weight229.24 g/mol
Exact Mass229.11
IUPAC Name5,7,8-trifluoro-3-propan-2-yl-1,2,3,4-tetrahydroquinoline
SMILESCC(C)C1CNc2c(F)c(F)cc(F)c2C1
InChIInChI=1S/C12H14F3N/c1-6(2)7-3-8-9(13)4-10(14)11(15)12(8)16-5-7/h4,6-7,16H,3,5H2,1-2H3
InChIKeyNJWLDQTYYUFXKJ-UHFFFAOYSA-N
XLogP3.34
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 53.34
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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Frequently Asked Questions

What is the IUPAC name of 5,7,8-trifluoro-3-propan-2-yl-1,2,3,4-tetrahydroquinoline?
The IUPAC name of 5,7,8-trifluoro-3-propan-2-yl-1,2,3,4-tetrahydroquinoline (CID 63386241) is 5,7,8-trifluoro-3-propan-2-yl-1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for 5,7,8-trifluoro-3-propan-2-yl-1,2,3,4-tetrahydroquinoline?
The canonical SMILES for 5,7,8-trifluoro-3-propan-2-yl-1,2,3,4-tetrahydroquinoline is CC(C)C1CNc2c(F)c(F)cc(F)c2C1.
What is the InChIKey of 5,7,8-trifluoro-3-propan-2-yl-1,2,3,4-tetrahydroquinoline?
The InChIKey is NJWLDQTYYUFXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N/c1-6(2)7-3-8-9(13)4-10(14)11(15)12(8)16-5-7/h4,6-7,16H,3,5H2,1-2H3.
What are the key properties of 5,7,8-trifluoro-3-propan-2-yl-1,2,3,4-tetrahydroquinoline?
5,7,8-trifluoro-3-propan-2-yl-1,2,3,4-tetrahydroquinoline has a molecular weight of 229.24 g/mol, XLogP of 3.34, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,8-trifluoro-3-propan-2-yl-1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 63386241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).