[3-(difluoromethyl)-3-hydroxypyrrolidin-1-yl]-(3,4,7-trimethyl-1-benzofuran-2-yl)methanone

C17H19F2NO3 — CID 129009182

IUPAC[3-(difluoromethyl)-3-hydroxypyrrolidin-1-yl]-(3,4,7-trimethyl-1-benzofuran-2-yl)methanone
SMILESCc1ccc(C)c2c(C)c(C(=O)N3CCC(O)(C(F)F)C3)oc12
InChIInChI=1S/C17H19F2NO3/c1-9-4-5-10(2)13-12(9)11(3)14(23-13)15(21)20-7-6-17(22,8-20)16(18)19/h4-5,16,22H,6-8H2,1-3H3
InChIKeyPSGKJMGIDXNYQA-UHFFFAOYSA-N
MW323.34 g/mol
LogP3.20
Rot. Bonds2

About [3-(difluoromethyl)-3-hydroxypyrrolidin-1-yl]-(3,4,7-trimethyl-1-benzofuran-2-yl)methanone

[3-(difluoromethyl)-3-hydroxypyrrolidin-1-yl]-(3,4,7-trimethyl-1-benzofuran-2-yl)methanone (PubChem CID 129009182) has the molecular formula C17H19F2NO3 and a molecular weight of 323.34 g/mol. Its IUPAC name is [3-(difluoromethyl)-3-hydroxypyrrolidin-1-yl]-(3,4,7-trimethyl-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name[3-(difluoromethyl)-3-hydroxypyrrolidin-1-yl]-(3,4,7-trimethyl-1-benzofuran-2-yl)methanone
PubChem CID129009182
Molecular FormulaC17H19F2NO3
Molecular Weight323.34 g/mol
Exact Mass323.13
IUPAC Name[3-(difluoromethyl)-3-hydroxypyrrolidin-1-yl]-(3,4,7-trimethyl-1-benzofuran-2-yl)methanone
SMILESCc1ccc(C)c2c(C)c(C(=O)N3CCC(O)(C(F)F)C3)oc12
InChIInChI=1S/C17H19F2NO3/c1-9-4-5-10(2)13-12(9)11(3)14(23-13)15(21)20-7-6-17(22,8-20)16(18)19/h4-5,16,22H,6-8H2,1-3H3
InChIKeyPSGKJMGIDXNYQA-UHFFFAOYSA-N
XLogP3.20
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

morpholin-4-yl-(3,4,7-trimethyl-1-benzofuran-2-yl)methanone
CID 166191080
[3-hydroxy-3-(methoxymethyl)azetidin-1-yl]-(3,4,7-trimethyl-1-benzofuran-2-yl)methanone
CID 122151857
(4-methylsulfonylpiperazin-1-yl)-(3,4,7-trimethyl-1-benzofuran-2-yl)methanone
CID 47071501
(3S)-1-(3,4,7-trimethyl-1-benzofuran-2-carbonyl)pyrrolidine-3-carboxamide
CID 94649811
[4-(cyclopropylmethylamino)piperidin-1-yl]-(3,4,7-trimethyl-1-benzofuran-2-yl)methanone;hydrochloride
CID 119625360
3-methyl-2-[4-(3,4,7-trimethyl-1-benzofuran-2-carbonyl)piperazin-1-yl]butanenitrile
CID 56586204
4-(3,4,7-trimethyl-1-benzofuran-2-carbonyl)morpholine-2-carboxylic acid
CID 119239343
[3-(difluoromethyl)-3-hydroxypyrrolidin-1-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone
CID 154775772
2-[4-(3,4,7-trimethyl-1-benzofuran-2-carbonyl)morpholin-2-yl]acetic acid
CID 119248212
[2-[3-(difluoromethyl)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-phenylmethanone
CID 122151889
N-[(1-hydroxycyclopentyl)methyl]-3,4,7-trimethyl-1-benzofuran-2-carboxamide
CID 111331453
N-ethyl-N,3,4,7-tetramethyl-1-benzofuran-2-carboxamide
CID 60578508

Frequently Asked Questions

What is the IUPAC name of [3-(difluoromethyl)-3-hydroxypyrrolidin-1-yl]-(3,4,7-trimethyl-1-benzofuran-2-yl)methanone?
The IUPAC name of [3-(difluoromethyl)-3-hydroxypyrrolidin-1-yl]-(3,4,7-trimethyl-1-benzofuran-2-yl)methanone (CID 129009182) is [3-(difluoromethyl)-3-hydroxypyrrolidin-1-yl]-(3,4,7-trimethyl-1-benzofuran-2-yl)methanone.
What is the SMILES notation for [3-(difluoromethyl)-3-hydroxypyrrolidin-1-yl]-(3,4,7-trimethyl-1-benzofuran-2-yl)methanone?
The canonical SMILES for [3-(difluoromethyl)-3-hydroxypyrrolidin-1-yl]-(3,4,7-trimethyl-1-benzofuran-2-yl)methanone is Cc1ccc(C)c2c(C)c(C(=O)N3CCC(O)(C(F)F)C3)oc12.
What is the InChIKey of [3-(difluoromethyl)-3-hydroxypyrrolidin-1-yl]-(3,4,7-trimethyl-1-benzofuran-2-yl)methanone?
The InChIKey is PSGKJMGIDXNYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2NO3/c1-9-4-5-10(2)13-12(9)11(3)14(23-13)15(21)20-7-6-17(22,8-20)16(18)19/h4-5,16,22H,6-8H2,1-3H3.
What are the key properties of [3-(difluoromethyl)-3-hydroxypyrrolidin-1-yl]-(3,4,7-trimethyl-1-benzofuran-2-yl)methanone?
[3-(difluoromethyl)-3-hydroxypyrrolidin-1-yl]-(3,4,7-trimethyl-1-benzofuran-2-yl)methanone has a molecular weight of 323.34 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(difluoromethyl)-3-hydroxypyrrolidin-1-yl]-(3,4,7-trimethyl-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 129009182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).