[1-(2,2-difluoroethyl)azetidin-3-yl]-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C16H17F5N2O — CID 136555370

IUPAC[1-(2,2-difluoroethyl)azetidin-3-yl]-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESO=C(C1CN(CC(F)F)C1)N1CCc2cccc(C(F)(F)F)c2C1
InChIInChI=1S/C16H17F5N2O/c17-14(18)9-22-6-11(7-22)15(24)23-5-4-10-2-1-3-13(12(10)8-23)16(19,20)21/h1-3,11,14H,4-9H2
InChIKeyDUDDTUKUNQOKOC-UHFFFAOYSA-N
MW348.32 g/mol
LogP2.79
Rot. Bonds3

About [1-(2,2-difluoroethyl)azetidin-3-yl]-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

[1-(2,2-difluoroethyl)azetidin-3-yl]-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 136555370) has the molecular formula C16H17F5N2O and a molecular weight of 348.32 g/mol. Its IUPAC name is [1-(2,2-difluoroethyl)azetidin-3-yl]-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name[1-(2,2-difluoroethyl)azetidin-3-yl]-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID136555370
Molecular FormulaC16H17F5N2O
Molecular Weight348.32 g/mol
Exact Mass348.13
IUPAC Name[1-(2,2-difluoroethyl)azetidin-3-yl]-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESO=C(C1CN(CC(F)F)C1)N1CCc2cccc(C(F)(F)F)c2C1
InChIInChI=1S/C16H17F5N2O/c17-14(18)9-22-6-11(7-22)15(24)23-5-4-10-2-1-3-13(12(10)8-23)16(19,20)21/h1-3,11,14H,4-9H2
InChIKeyDUDDTUKUNQOKOC-UHFFFAOYSA-N
XLogP2.79
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [1-(2,2-difluoroethyl)azetidin-3-yl]-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone 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

2-propan-2-yl-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline
CID 123148647
N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 146136574
2-methyl-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline
CID 59534446
2-[[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]amino]-N-[2-(dimethylamino)ethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 121283380
8-ethyl-3-methyl-4-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
CID 66549995
N-methyl-N-[4-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]prop-2-enamide
CID 166414223
tert-butyl 4-ethyl-9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 135123401
3,4-dihydro-1H-isoquinolin-2-yl-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methanone
CID 1400992
N-[2-[3-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 59069265
3,4-dihydro-1H-isoquinolin-2-yl-[1-(thiophene-2-carbonyl)azetidin-3-yl]methanone
CID 90511006
(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S)-pyrrolidin-2-yl]methanone
CID 96999767
N-[(3S)-5-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-chromen-3-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 25062663

Frequently Asked Questions

What is the IUPAC name of [1-(2,2-difluoroethyl)azetidin-3-yl]-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of [1-(2,2-difluoroethyl)azetidin-3-yl]-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 136555370) is [1-(2,2-difluoroethyl)azetidin-3-yl]-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for [1-(2,2-difluoroethyl)azetidin-3-yl]-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for [1-(2,2-difluoroethyl)azetidin-3-yl]-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is O=C(C1CN(CC(F)F)C1)N1CCc2cccc(C(F)(F)F)c2C1.
What is the InChIKey of [1-(2,2-difluoroethyl)azetidin-3-yl]-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is DUDDTUKUNQOKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F5N2O/c17-14(18)9-22-6-11(7-22)15(24)23-5-4-10-2-1-3-13(12(10)8-23)16(19,20)21/h1-3,11,14H,4-9H2.
What are the key properties of [1-(2,2-difluoroethyl)azetidin-3-yl]-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
[1-(2,2-difluoroethyl)azetidin-3-yl]-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 348.32 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2-difluoroethyl)azetidin-3-yl]-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 136555370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).