N-(2,4-difluoro-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine

C14H12F2N2O3 — CID 115466227

IUPACN-(2,4-difluoro-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
SMILESO=[N+]([O-])c1cc(NC2CCCc3occc32)c(F)cc1F
InChIInChI=1S/C14H12F2N2O3/c15-9-6-10(16)13(18(19)20)7-12(9)17-11-2-1-3-14-8(11)4-5-21-14/h4-7,11,17H,1-3H2
InChIKeyYAOKHBNMDMJFIL-UHFFFAOYSA-N
MW294.26 g/mol
LogP3.96
Rot. Bonds3

About N-(2,4-difluoro-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine

N-(2,4-difluoro-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine (PubChem CID 115466227) has the molecular formula C14H12F2N2O3 and a molecular weight of 294.26 g/mol. Its IUPAC name is N-(2,4-difluoro-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine.

Molecular Properties

Compound NameN-(2,4-difluoro-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
PubChem CID115466227
Molecular FormulaC14H12F2N2O3
Molecular Weight294.26 g/mol
Exact Mass294.08
IUPAC NameN-(2,4-difluoro-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
SMILESO=[N+]([O-])c1cc(NC2CCCc3occc32)c(F)cc1F
InChIInChI=1S/C14H12F2N2O3/c15-9-6-10(16)13(18(19)20)7-12(9)17-11-2-1-3-14-8(11)4-5-21-14/h4-7,11,17H,1-3H2
InChIKeyYAOKHBNMDMJFIL-UHFFFAOYSA-N
XLogP3.96
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-fluoro-4-nitrophenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 115466444
N-(2-fluoro-5-methylphenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 113315138
N-(2-bromo-4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 113315137
(4R)-N-[[4-(methylamino)-3-nitrophenyl]methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 97062412
N-(2,3,4,5,6-pentafluorophenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 115564206
3-fluoro-4-methyl-5-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)benzamide
CID 115466263
4-chloro-3-nitro-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzamide
CID 3491144
N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)formamide
CID 64990494
N-(3-fluoro-4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 115466063
2-chloro-6-nitro-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzamide
CID 122137091
N-[4-fluoro-2-nitro-5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)phenyl]acetamide
CID 43056658
2,5-dimethyl-4-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)phenol
CID 106954243

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluoro-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
The IUPAC name of N-(2,4-difluoro-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine (CID 115466227) is N-(2,4-difluoro-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine.
What is the SMILES notation for N-(2,4-difluoro-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
The canonical SMILES for N-(2,4-difluoro-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine is O=[N+]([O-])c1cc(NC2CCCc3occc32)c(F)cc1F.
What is the InChIKey of N-(2,4-difluoro-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
The InChIKey is YAOKHBNMDMJFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O3/c15-9-6-10(16)13(18(19)20)7-12(9)17-11-2-1-3-14-8(11)4-5-21-14/h4-7,11,17H,1-3H2.
What are the key properties of N-(2,4-difluoro-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
N-(2,4-difluoro-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine has a molecular weight of 294.26 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluoro-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine is sourced from PubChem (CID 115466227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).