(1S)-2-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide

C17H19F4NO2 — CID 71084614

IUPAC(1S)-2-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESCC(C)(CC1(C(F)(F)F)C[C@@H]1C(N)=O)c1cc(F)cc2c1OCC2
InChIInChI=1S/C17H19F4NO2/c1-15(2,8-16(17(19,20)21)7-12(16)14(22)23)11-6-10(18)5-9-3-4-24-13(9)11/h5-6,12H,3-4,7-8H2,1-2H3,(H2,22,23)/t12-,16?/m1/s1
InChIKeyKGSHUIDUCZJPAL-ZGTOLYCTSA-N
MW345.34 g/mol
LogP3.48
Rot. Bonds4

About (1S)-2-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide

(1S)-2-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide (PubChem CID 71084614) has the molecular formula C17H19F4NO2 and a molecular weight of 345.34 g/mol. Its IUPAC name is (1S)-2-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S)-2-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide
PubChem CID71084614
Molecular FormulaC17H19F4NO2
Molecular Weight345.34 g/mol
Exact Mass345.14
IUPAC Name(1S)-2-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESCC(C)(CC1(C(F)(F)F)C[C@@H]1C(N)=O)c1cc(F)cc2c1OCC2
InChIInChI=1S/C17H19F4NO2/c1-15(2,8-16(17(19,20)21)7-12(16)14(22)23)11-6-10(18)5-9-3-4-24-13(9)11/h5-6,12H,3-4,7-8H2,1-2H3,(H2,22,23)/t12-,16?/m1/s1
InChIKeyKGSHUIDUCZJPAL-ZGTOLYCTSA-N
XLogP3.48
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.34
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide?
The IUPAC name of (1S)-2-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide (CID 71084614) is (1S)-2-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for (1S)-2-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide?
The canonical SMILES for (1S)-2-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide is CC(C)(CC1(C(F)(F)F)C[C@@H]1C(N)=O)c1cc(F)cc2c1OCC2.
What is the InChIKey of (1S)-2-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide?
The InChIKey is KGSHUIDUCZJPAL-ZGTOLYCTSA-N. The full InChI is InChI=1S/C17H19F4NO2/c1-15(2,8-16(17(19,20)21)7-12(16)14(22)23)11-6-10(18)5-9-3-4-24-13(9)11/h5-6,12H,3-4,7-8H2,1-2H3,(H2,22,23)/t12-,16?/m1/s1.
What are the key properties of (1S)-2-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide?
(1S)-2-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide has a molecular weight of 345.34 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 71084614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).