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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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).