3-(difluoromethyl)-7-ethyl-2-methyl-3,4-dihydro-1H-isoquinoline

C13H17F2N — CID 176703012

IUPAC3-(difluoromethyl)-7-ethyl-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCCc1ccc2c(c1)CN(C)C(C(F)F)C2
InChIInChI=1S/C13H17F2N/c1-3-9-4-5-10-7-12(13(14)15)16(2)8-11(10)6-9/h4-6,12-13H,3,7-8H2,1-2H3
InChIKeyFIHMTRJDVDAOMR-UHFFFAOYSA-N
MW225.28 g/mol
LogP2.87
Rot. Bonds2

About 3-(difluoromethyl)-7-ethyl-2-methyl-3,4-dihydro-1H-isoquinoline

3-(difluoromethyl)-7-ethyl-2-methyl-3,4-dihydro-1H-isoquinoline (PubChem CID 176703012) has the molecular formula C13H17F2N and a molecular weight of 225.28 g/mol. Its IUPAC name is 3-(difluoromethyl)-7-ethyl-2-methyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name3-(difluoromethyl)-7-ethyl-2-methyl-3,4-dihydro-1H-isoquinoline
PubChem CID176703012
Molecular FormulaC13H17F2N
Molecular Weight225.28 g/mol
Exact Mass225.13
IUPAC Name3-(difluoromethyl)-7-ethyl-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCCc1ccc2c(c1)CN(C)C(C(F)F)C2
InChIInChI=1S/C13H17F2N/c1-3-9-4-5-10-7-12(13(14)15)16(2)8-11(10)6-9/h4-6,12-13H,3,7-8H2,1-2H3
InChIKeyFIHMTRJDVDAOMR-UHFFFAOYSA-N
XLogP2.87
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.28
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-(difluoromethyl)-7-ethyl-2-methyl-3,4-dihydro-1H-isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(7-ethyl-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 138536083
2-cyclopropyl-7-ethyl-3,4-dihydro-1H-isoquinoline
CID 138530633
(2S)-6-ethyl-1,2,3-trimethyl-3,4-dihydro-2H-quinoline
CID 144701726
5-ethyl-2,3-dihydro-1H-indene-2-carbaldehyde
CID 86227264
2-amino-2-(5-ethyl-1-methyl-2,3-dihydroindol-2-yl)acetic acid
CID 83860991
5-ethyl-2-(1-fluoroethyl)-2,3-dihydro-1H-indole
CID 84664966
ethane;7-ethyl-4,4-difluoro-2-methyl-1,3-dihydroisoquinoline
CID 176702040
5-ethyl-1,3-dihydroisoindole-2-carboxylic acid
CID 143402726
ethane;7-ethyl-2-(3-fluoropropyl)-3,4-dihydro-1H-isoquinoline
CID 171523747
2-butan-2-yl-7-ethyl-3,4-dihydro-1H-isoquinoline
CID 171523681
2-(5-ethyl-2,3-dihydro-1H-inden-2-yl)acetic acid
CID 71174187
2,5-diethyl-2,3-dihydro-1-benzofuran
CID 19757400

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-7-ethyl-2-methyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 3-(difluoromethyl)-7-ethyl-2-methyl-3,4-dihydro-1H-isoquinoline (CID 176703012) is 3-(difluoromethyl)-7-ethyl-2-methyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 3-(difluoromethyl)-7-ethyl-2-methyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 3-(difluoromethyl)-7-ethyl-2-methyl-3,4-dihydro-1H-isoquinoline is CCc1ccc2c(c1)CN(C)C(C(F)F)C2.
What is the InChIKey of 3-(difluoromethyl)-7-ethyl-2-methyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is FIHMTRJDVDAOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N/c1-3-9-4-5-10-7-12(13(14)15)16(2)8-11(10)6-9/h4-6,12-13H,3,7-8H2,1-2H3.
What are the key properties of 3-(difluoromethyl)-7-ethyl-2-methyl-3,4-dihydro-1H-isoquinoline?
3-(difluoromethyl)-7-ethyl-2-methyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 225.28 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-7-ethyl-2-methyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 176703012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).