N-(2-fluoro-4-nitrophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine

C14H17FN2O3 — CID 133364676

IUPACN-(2-fluoro-4-nitrophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine
SMILESO=[N+]([O-])c1ccc(NC2CCCC3OCCC23)c(F)c1
InChIInChI=1S/C14H17FN2O3/c15-11-8-9(17(18)19)4-5-13(11)16-12-2-1-3-14-10(12)6-7-20-14/h4-5,8,10,12,14,16H,1-3,6-7H2
InChIKeyFIYYQDUEBILZJX-UHFFFAOYSA-N
MW280.30 g/mol
LogP3.10
Rot. Bonds3

About N-(2-fluoro-4-nitrophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine

N-(2-fluoro-4-nitrophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine (PubChem CID 133364676) has the molecular formula C14H17FN2O3 and a molecular weight of 280.30 g/mol. Its IUPAC name is N-(2-fluoro-4-nitrophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine.

Molecular Properties

Compound NameN-(2-fluoro-4-nitrophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine
PubChem CID133364676
Molecular FormulaC14H17FN2O3
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC NameN-(2-fluoro-4-nitrophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine
SMILESO=[N+]([O-])c1ccc(NC2CCCC3OCCC23)c(F)c1
InChIInChI=1S/C14H17FN2O3/c15-11-8-9(17(18)19)4-5-13(11)16-12-2-1-3-14-10(12)6-7-20-14/h4-5,8,10,12,14,16H,1-3,6-7H2
InChIKeyFIYYQDUEBILZJX-UHFFFAOYSA-N
XLogP3.10
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 53.10
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-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-8-nitroisoquinolin-5-amine
CID 133364718
N-(2,5-dimethylcyclohexyl)-2-fluoro-4-nitroaniline
CID 64762309
2-fluoro-N-(2-methylsulfonylcyclopentyl)-5-nitroaniline
CID 65043888
N-(2-methyl-6-nitrophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine
CID 133364588
4-ethyl-N-(2-fluoro-4-nitrophenyl)cycloheptan-1-amine
CID 65083703
[4-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylamino)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133364657
3-N-(2-fluoro-4-nitrophenyl)cyclopentane-1,3-diamine
CID 79461374
N-(2-fluoro-4-nitrophenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 115466444
N-(2-chloro-4-nitrophenyl)-2-methyloxolan-3-amine
CID 82727218
2-fluoro-4-nitro-N-(oxan-3-ylmethyl)aniline
CID 54906134
2-fluoro-4-nitro-N-[1-(oxan-4-yl)ethyl]aniline
CID 103768416
N-(2-methylcyclopentyl)-4-nitro-2-(trifluoromethyl)aniline
CID 63540588

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-4-nitrophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine?
The IUPAC name of N-(2-fluoro-4-nitrophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine (CID 133364676) is N-(2-fluoro-4-nitrophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine.
What is the SMILES notation for N-(2-fluoro-4-nitrophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine?
The canonical SMILES for N-(2-fluoro-4-nitrophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine is O=[N+]([O-])c1ccc(NC2CCCC3OCCC23)c(F)c1.
What is the InChIKey of N-(2-fluoro-4-nitrophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine?
The InChIKey is FIYYQDUEBILZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3/c15-11-8-9(17(18)19)4-5-13(11)16-12-2-1-3-14-10(12)6-7-20-14/h4-5,8,10,12,14,16H,1-3,6-7H2.
What are the key properties of N-(2-fluoro-4-nitrophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine?
N-(2-fluoro-4-nitrophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine has a molecular weight of 280.30 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-4-nitrophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine is sourced from PubChem (CID 133364676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).