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

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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).