7-fluoro-N-(4-hydroxy-2,2-dimethylpentyl)-2,3-dihydro-1-benzofuran-2-carboxamide

C16H22FNO3 — CID 111480596

IUPAC7-fluoro-N-(4-hydroxy-2,2-dimethylpentyl)-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCC(O)CC(C)(C)CNC(=O)C1Cc2cccc(F)c2O1
InChIInChI=1S/C16H22FNO3/c1-10(19)8-16(2,3)9-18-15(20)13-7-11-5-4-6-12(17)14(11)21-13/h4-6,10,13,19H,7-9H2,1-3H3,(H,18,20)
InChIKeyZMJZLKULAQZWIY-UHFFFAOYSA-N
MW295.35 g/mol
LogP2.04
Rot. Bonds5

About 7-fluoro-N-(4-hydroxy-2,2-dimethylpentyl)-2,3-dihydro-1-benzofuran-2-carboxamide

7-fluoro-N-(4-hydroxy-2,2-dimethylpentyl)-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 111480596) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is 7-fluoro-N-(4-hydroxy-2,2-dimethylpentyl)-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name7-fluoro-N-(4-hydroxy-2,2-dimethylpentyl)-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID111480596
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Name7-fluoro-N-(4-hydroxy-2,2-dimethylpentyl)-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCC(O)CC(C)(C)CNC(=O)C1Cc2cccc(F)c2O1
InChIInChI=1S/C16H22FNO3/c1-10(19)8-16(2,3)9-18-15(20)13-7-11-5-4-6-12(17)14(11)21-13/h4-6,10,13,19H,7-9H2,1-3H3,(H,18,20)
InChIKeyZMJZLKULAQZWIY-UHFFFAOYSA-N
XLogP2.04
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-7-fluoro-2,3-dihydro-1-benzofuran-2-carboxamide
CID 111479215
7-fluoro-N-[2-(2-fluorophenyl)-2-hydroxyethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 111566101
7-fluoro-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 71998756
tert-butyl 7-fluoro-2,3-dihydro-1-benzofuran-2-carboxylate
CID 135394558
N-(3-amino-2,2-dimethylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 113295190
N-[1-(4-chlorophenyl)-2-hydroxyethyl]-7-fluoro-2,3-dihydro-1-benzofuran-2-carboxamide
CID 110004473
N-(5-amino-2,2-dimethylpentyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 106141090
tert-butyl (2S)-2-[[[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]methyl]piperidine-1-carboxylate
CID 99811346
N'-(2,6-difluorophenyl)-N-(4-hydroxy-2,2-dimethylpentyl)oxamide
CID 111490747
N-(4-chloro-2,2-dimethylbutyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 114149349
(2S,5R)-5-(aminomethyl)-N-(4-hydroxy-2,2-dimethylpentyl)oxolane-2-carboxamide
CID 120794872
N-[(2,6-difluorophenyl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 112522518

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-N-(4-hydroxy-2,2-dimethylpentyl)-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of 7-fluoro-N-(4-hydroxy-2,2-dimethylpentyl)-2,3-dihydro-1-benzofuran-2-carboxamide (CID 111480596) is 7-fluoro-N-(4-hydroxy-2,2-dimethylpentyl)-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for 7-fluoro-N-(4-hydroxy-2,2-dimethylpentyl)-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for 7-fluoro-N-(4-hydroxy-2,2-dimethylpentyl)-2,3-dihydro-1-benzofuran-2-carboxamide is CC(O)CC(C)(C)CNC(=O)C1Cc2cccc(F)c2O1.
What is the InChIKey of 7-fluoro-N-(4-hydroxy-2,2-dimethylpentyl)-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is ZMJZLKULAQZWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3/c1-10(19)8-16(2,3)9-18-15(20)13-7-11-5-4-6-12(17)14(11)21-13/h4-6,10,13,19H,7-9H2,1-3H3,(H,18,20).
What are the key properties of 7-fluoro-N-(4-hydroxy-2,2-dimethylpentyl)-2,3-dihydro-1-benzofuran-2-carboxamide?
7-fluoro-N-(4-hydroxy-2,2-dimethylpentyl)-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 295.35 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-N-(4-hydroxy-2,2-dimethylpentyl)-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 111480596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).