N-cyclopropyl-2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

C16H18F3NO2 — CID 95628255

IUPACN-cyclopropyl-2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(C[C@H]1OCCc2ccccc21)N(CC(F)(F)F)C1CC1
InChIInChI=1S/C16H18F3NO2/c17-16(18,19)10-20(12-5-6-12)15(21)9-14-13-4-2-1-3-11(13)7-8-22-14/h1-4,12,14H,5-10H2/t14-/m1/s1
InChIKeyLQXGUIWTUSPYNH-CQSZACIVSA-N
MW313.32 g/mol
LogP3.24
Rot. Bonds4

About N-cyclopropyl-2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

N-cyclopropyl-2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 95628255) has the molecular formula C16H18F3NO2 and a molecular weight of 313.32 g/mol. Its IUPAC name is N-cyclopropyl-2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID95628255
Molecular FormulaC16H18F3NO2
Molecular Weight313.32 g/mol
Exact Mass313.13
IUPAC NameN-cyclopropyl-2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(C[C@H]1OCCc2ccccc21)N(CC(F)(F)F)C1CC1
InChIInChI=1S/C16H18F3NO2/c17-16(18,19)10-20(12-5-6-12)15(21)9-14-13-4-2-1-3-11(13)7-8-22-14/h1-4,12,14H,5-10H2/t14-/m1/s1
InChIKeyLQXGUIWTUSPYNH-CQSZACIVSA-N
XLogP3.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-cyclopentyl-2-(3,4-dihydro-1H-isochromen-1-yl)-N-pyridin-2-ylacetamide
CID 122138030
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(thiolan-2-yl)ethanone
CID 80621935
N-(1-aminopropan-2-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)-N-methylacetamide
CID 119584702
N-(1-aminopropan-2-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)-N-methylacetamide;hydrochloride
CID 119584701
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-methylcyclopropyl)ethanone
CID 65421680
1-(3-bicyclo[3.1.0]hexanyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone
CID 114977102
1-(3,4-dihydro-1H-isochromen-1-yl)-3-ethoxy-3-methylpentan-2-one
CID 116746974
1-(3,4-dihydro-1H-isochromen-1-yl)-3,4-dimethylpentan-2-one
CID 114977062
1-cyclohexylsulfanyl-3-(3,4-dihydro-1H-isochromen-1-yl)propan-2-one
CID 65139975
2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79788898
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(5-fluoro-2-pyridinyl)ethanone
CID 79723675
3-[[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125153586

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of N-cyclopropyl-2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (CID 95628255) is N-cyclopropyl-2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for N-cyclopropyl-2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for N-cyclopropyl-2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is O=C(C[C@H]1OCCc2ccccc21)N(CC(F)(F)F)C1CC1.
What is the InChIKey of N-cyclopropyl-2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is LQXGUIWTUSPYNH-CQSZACIVSA-N. The full InChI is InChI=1S/C16H18F3NO2/c17-16(18,19)10-20(12-5-6-12)15(21)9-14-13-4-2-1-3-11(13)7-8-22-14/h1-4,12,14H,5-10H2/t14-/m1/s1.
What are the key properties of N-cyclopropyl-2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
N-cyclopropyl-2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 313.32 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 95628255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).