1-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,3-dihydroisoindole-1-carboxamide

C14H13F3N2O2 — CID 175935877

IUPAC1-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,3-dihydroisoindole-1-carboxamide
SMILESNC(=O)C1(C(=O)C2(C(F)(F)F)CC2)NCc2ccccc21
InChIInChI=1S/C14H13F3N2O2/c15-14(16,17)12(5-6-12)10(20)13(11(18)21)9-4-2-1-3-8(9)7-19-13/h1-4,19H,5-7H2,(H2,18,21)
InChIKeyBSCUFQFWKYKIAS-UHFFFAOYSA-N
MW298.26 g/mol
LogP1.38
Rot. Bonds3

About 1-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,3-dihydroisoindole-1-carboxamide

1-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,3-dihydroisoindole-1-carboxamide (PubChem CID 175935877) has the molecular formula C14H13F3N2O2 and a molecular weight of 298.26 g/mol. Its IUPAC name is 1-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,3-dihydroisoindole-1-carboxamide.

Molecular Properties

Compound Name1-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,3-dihydroisoindole-1-carboxamide
PubChem CID175935877
Molecular FormulaC14H13F3N2O2
Molecular Weight298.26 g/mol
Exact Mass298.09
IUPAC Name1-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,3-dihydroisoindole-1-carboxamide
SMILESNC(=O)C1(C(=O)C2(C(F)(F)F)CC2)NCc2ccccc21
InChIInChI=1S/C14H13F3N2O2/c15-14(16,17)12(5-6-12)10(20)13(11(18)21)9-4-2-1-3-8(9)7-19-13/h1-4,19H,5-7H2,(H2,18,21)
InChIKeyBSCUFQFWKYKIAS-UHFFFAOYSA-N
XLogP1.38
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[(2R)-oxolane-2-carbonyl]-2,3-dihydroisoindole-1-carboxamide
CID 129246804
1-hydroxy-2,3-dihydroisoindole-1-carboxylic acid
CID 178078073
(3S)-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 144752906
(1S,2R)-1-amino-2-hydroxy-2,3-dihydroindene-1-carboxamide
CID 22862755
1-(2,2,2-trifluoroethylamino)-2,3-dihydroindene-1-carboxamide
CID 54893156
7-methyl-7-(trifluoromethyl)bicyclo[4.2.0]octa-1,3,5-triene
CID 178118507
1-methyl-2,3-dihydroisoindole-1-carbaldehyde
CID 174709003
[(1S,2S)-1-tert-butyl-2-methoxy-2,3-dihydroinden-1-yl] carbamate
CID 151373930
(1R)-1-methyl-1-(trifluoromethyl)-3,4-dihydro-2H-isoquinoline
CID 99779575
1-phenyl-2,3-dihydroisoindol-1-ol
CID 154123924
1-(cyclopropylmethylamino)-2,3-dihydroindene-1-carboxamide
CID 60996783
(3-fluoro-3-hydroxy-1,2-dihydroinden-2-yl) carbamate
CID 174934664

Frequently Asked Questions

What is the IUPAC name of 1-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,3-dihydroisoindole-1-carboxamide?
The IUPAC name of 1-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,3-dihydroisoindole-1-carboxamide (CID 175935877) is 1-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,3-dihydroisoindole-1-carboxamide.
What is the SMILES notation for 1-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,3-dihydroisoindole-1-carboxamide?
The canonical SMILES for 1-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,3-dihydroisoindole-1-carboxamide is NC(=O)C1(C(=O)C2(C(F)(F)F)CC2)NCc2ccccc21.
What is the InChIKey of 1-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,3-dihydroisoindole-1-carboxamide?
The InChIKey is BSCUFQFWKYKIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2/c15-14(16,17)12(5-6-12)10(20)13(11(18)21)9-4-2-1-3-8(9)7-19-13/h1-4,19H,5-7H2,(H2,18,21).
What are the key properties of 1-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,3-dihydroisoindole-1-carboxamide?
1-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,3-dihydroisoindole-1-carboxamide has a molecular weight of 298.26 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,3-dihydroisoindole-1-carboxamide is sourced from PubChem (CID 175935877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).