N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2,2-dimethyl-3H-1-benzofuran-5-yl]formamide

C17H23F2N3O2 — CID 129298372

IUPACN-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2,2-dimethyl-3H-1-benzofuran-5-yl]formamide
SMILESCC1(C)Cc2cc(NC=O)c(N3CCN(CC(F)F)CC3)cc2O1
InChIInChI=1S/C17H23F2N3O2/c1-17(2)9-12-7-13(20-11-23)14(8-15(12)24-17)22-5-3-21(4-6-22)10-16(18)19/h7-8,11,16H,3-6,9-10H2,1-2H3,(H,20,23)
InChIKeyINPNHXACNUPGJX-UHFFFAOYSA-N
MW339.39 g/mol
LogP2.36
Rot. Bonds5

About N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2,2-dimethyl-3H-1-benzofuran-5-yl]formamide

N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2,2-dimethyl-3H-1-benzofuran-5-yl]formamide (PubChem CID 129298372) has the molecular formula C17H23F2N3O2 and a molecular weight of 339.39 g/mol. Its IUPAC name is N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2,2-dimethyl-3H-1-benzofuran-5-yl]formamide.

Molecular Properties

Compound NameN-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2,2-dimethyl-3H-1-benzofuran-5-yl]formamide
PubChem CID129298372
Molecular FormulaC17H23F2N3O2
Molecular Weight339.39 g/mol
Exact Mass339.18
IUPAC NameN-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2,2-dimethyl-3H-1-benzofuran-5-yl]formamide
SMILESCC1(C)Cc2cc(NC=O)c(N3CCN(CC(F)F)CC3)cc2O1
InChIInChI=1S/C17H23F2N3O2/c1-17(2)9-12-7-13(20-11-23)14(8-15(12)24-17)22-5-3-21(4-6-22)10-16(18)19/h7-8,11,16H,3-6,9-10H2,1-2H3,(H,20,23)
InChIKeyINPNHXACNUPGJX-UHFFFAOYSA-N
XLogP2.36
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2,2-dimethyl-3H-1-benzofuran-5-yl]-6-(methylamino)-6,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 163936327
N,2,2-trimethyl-6-morpholin-4-yl-3H-1-benzofuran-5-amine
CID 167038773
6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2,2-dimethyl-5-nitro-3H-furo[2,3-b]pyridine
CID 139461628
N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(2-hydroxypropan-2-yl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129284246
2,2-dimethyl-6-pyrrolidin-1-yl-3H-1-benzofuran-5-amine
CID 129298388
[1-(5-amino-2,2-dimethyl-3H-1-benzofuran-6-yl)-4-fluoropiperidin-4-yl]methanol
CID 129284480
3-amino-N-[2,2-dimethyl-6-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide
CID 159352758
N-[6-[1-(2,2-difluoroethyl)piperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129284577
N-[(2S)-6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-(hydroxymethyl)-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129284623
(2S)-N-methyl-2-[4-(2,2,5-trimethyl-3H-1-benzofuran-6-yl)piperazin-1-yl]propanamide
CID 129298712
ethyl 2-[4-[5-[(3-amino-2-pyrimidin-2-ylprop-2-enoyl)amino]-2,2-dimethyl-3H-1-benzofuran-6-yl]piperazin-1-yl]acetate
CID 160901461
1'-(2,2-difluoroethyl)-6-fluoro-N-methoxyspiro[3H-1-benzofuran-2,3'-azetidine]-5-amine
CID 129298241

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2,2-dimethyl-3H-1-benzofuran-5-yl]formamide?
The IUPAC name of N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2,2-dimethyl-3H-1-benzofuran-5-yl]formamide (CID 129298372) is N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2,2-dimethyl-3H-1-benzofuran-5-yl]formamide.
What is the SMILES notation for N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2,2-dimethyl-3H-1-benzofuran-5-yl]formamide?
The canonical SMILES for N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2,2-dimethyl-3H-1-benzofuran-5-yl]formamide is CC1(C)Cc2cc(NC=O)c(N3CCN(CC(F)F)CC3)cc2O1.
What is the InChIKey of N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2,2-dimethyl-3H-1-benzofuran-5-yl]formamide?
The InChIKey is INPNHXACNUPGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N3O2/c1-17(2)9-12-7-13(20-11-23)14(8-15(12)24-17)22-5-3-21(4-6-22)10-16(18)19/h7-8,11,16H,3-6,9-10H2,1-2H3,(H,20,23).
What are the key properties of N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2,2-dimethyl-3H-1-benzofuran-5-yl]formamide?
N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2,2-dimethyl-3H-1-benzofuran-5-yl]formamide has a molecular weight of 339.39 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2,2-dimethyl-3H-1-benzofuran-5-yl]formamide is sourced from PubChem (CID 129298372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).