2,3,4,5,6-pentafluoro-N-[[(2S)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide

C17H12F5NO3 — CID 92760110

IUPAC2,3,4,5,6-pentafluoro-N-[[(2S)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide
SMILESCOc1ccc2c(c1)C[C@@H](CNC(=O)c1c(F)c(F)c(F)c(F)c1F)O2
InChIInChI=1S/C17H12F5NO3/c1-25-8-2-3-10-7(4-8)5-9(26-10)6-23-17(24)11-12(18)14(20)16(22)15(21)13(11)19/h2-4,9H,5-6H2,1H3,(H,23,24)/t9-/m0/s1
InChIKeyDXZVVWIMXVKMQN-VIFPVBQESA-N
MW373.28 g/mol
LogP3.12
Rot. Bonds4

About 2,3,4,5,6-pentafluoro-N-[[(2S)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide

2,3,4,5,6-pentafluoro-N-[[(2S)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide (PubChem CID 92760110) has the molecular formula C17H12F5NO3 and a molecular weight of 373.28 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-[[(2S)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide.

Molecular Properties

Compound Name2,3,4,5,6-pentafluoro-N-[[(2S)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide
PubChem CID92760110
Molecular FormulaC17H12F5NO3
Molecular Weight373.28 g/mol
Exact Mass373.07
IUPAC Name2,3,4,5,6-pentafluoro-N-[[(2S)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide
SMILESCOc1ccc2c(c1)C[C@@H](CNC(=O)c1c(F)c(F)c(F)c(F)c1F)O2
InChIInChI=1S/C17H12F5NO3/c1-25-8-2-3-10-7(4-8)5-9(26-10)6-23-17(24)11-12(18)14(20)16(22)15(21)13(11)19/h2-4,9H,5-6H2,1H3,(H,23,24)/t9-/m0/s1
InChIKeyDXZVVWIMXVKMQN-VIFPVBQESA-N
XLogP3.12
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.28
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2,3,4,5,6-pentafluoro-N-[[(2S)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide with MolForge

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Related Compounds

N-[[(2R)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]naphthalene-2-carboxamide
CID 92760795
N-[(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,5-dimethylfuran-3-carboxamide
CID 46704833
4-bromo-N-[[(2S)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylbenzamide
CID 92758303
N-[[(2R)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-nitrobenzamide
CID 92757776
3-fluoro-N-[[(2R)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-(trifluoromethyl)benzamide
CID 92759603
(E)-N-[(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]but-2-enamide
CID 42656668
N-[[(2S)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-phenoxyacetamide
CID 92757032
(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)methanol
CID 23244646
3,4-dimethoxy-N-[[(2R)-5-phenoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide
CID 92767700
2-(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)acetamide
CID 121345070
methyl 2-[[(4-fluorobenzoyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
CID 46089367
methyl 2-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
CID 46090259

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluoro-N-[[(2S)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide?
The IUPAC name of 2,3,4,5,6-pentafluoro-N-[[(2S)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide (CID 92760110) is 2,3,4,5,6-pentafluoro-N-[[(2S)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide.
What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-[[(2S)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide?
The canonical SMILES for 2,3,4,5,6-pentafluoro-N-[[(2S)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide is COc1ccc2c(c1)C[C@@H](CNC(=O)c1c(F)c(F)c(F)c(F)c1F)O2.
What is the InChIKey of 2,3,4,5,6-pentafluoro-N-[[(2S)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide?
The InChIKey is DXZVVWIMXVKMQN-VIFPVBQESA-N. The full InChI is InChI=1S/C17H12F5NO3/c1-25-8-2-3-10-7(4-8)5-9(26-10)6-23-17(24)11-12(18)14(20)16(22)15(21)13(11)19/h2-4,9H,5-6H2,1H3,(H,23,24)/t9-/m0/s1.
What are the key properties of 2,3,4,5,6-pentafluoro-N-[[(2S)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide?
2,3,4,5,6-pentafluoro-N-[[(2S)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide has a molecular weight of 373.28 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluoro-N-[[(2S)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide is sourced from PubChem (CID 92760110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).