7-fluoro-2,3-dihydro-1-benzofuran-5-amine;7-fluoro-5-nitro-2,3-dihydro-1-benzofuran

C16H14F2N2O4 — CID 159692780

IUPAC7-fluoro-2,3-dihydro-1-benzofuran-5-amine;7-fluoro-5-nitro-2,3-dihydro-1-benzofuran
SMILESNc1cc(F)c2c(c1)CCO2.O=[N+]([O-])c1cc(F)c2c(c1)CCO2
InChIInChI=1S/C8H6FNO3.C8H8FNO/c9-7-4-6(10(11)12)3-5-1-2-13-8(5)7;9-7-4-6(10)3-5-1-2-11-8(5)7/h3-4H,1-2H2;3-4H,1-2,10H2
InChIKeyMWPXGLOJYKPYHI-UHFFFAOYSA-N
MW336.29 g/mol
LogP3.01
Rot. Bonds1

About 7-fluoro-2,3-dihydro-1-benzofuran-5-amine;7-fluoro-5-nitro-2,3-dihydro-1-benzofuran

7-fluoro-2,3-dihydro-1-benzofuran-5-amine;7-fluoro-5-nitro-2,3-dihydro-1-benzofuran (PubChem CID 159692780) has the molecular formula C16H14F2N2O4 and a molecular weight of 336.29 g/mol. Its IUPAC name is 7-fluoro-2,3-dihydro-1-benzofuran-5-amine;7-fluoro-5-nitro-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name7-fluoro-2,3-dihydro-1-benzofuran-5-amine;7-fluoro-5-nitro-2,3-dihydro-1-benzofuran
PubChem CID159692780
Molecular FormulaC16H14F2N2O4
Molecular Weight336.29 g/mol
Exact Mass336.09
IUPAC Name7-fluoro-2,3-dihydro-1-benzofuran-5-amine;7-fluoro-5-nitro-2,3-dihydro-1-benzofuran
SMILESNc1cc(F)c2c(c1)CCO2.O=[N+]([O-])c1cc(F)c2c(c1)CCO2
InChIInChI=1S/C8H6FNO3.C8H8FNO/c9-7-4-6(10(11)12)3-5-1-2-13-8(5)7;9-7-4-6(10)3-5-1-2-11-8(5)7/h3-4H,1-2H2;3-4H,1-2,10H2
InChIKeyMWPXGLOJYKPYHI-UHFFFAOYSA-N
XLogP3.01
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.29
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-bromo-5-nitro-2,3-dihydro-1-benzofuran
CID 18787034
5,7-difluoro-2,3-dihydro-1-benzofuran
CID 2736964
3-chloro-4,5-difluoroaniline;1-chloro-2,3-difluoro-5-nitrobenzene
CID 159546994
8-amino-6-nitro-2,3-dihydrochromen-4-one
CID 130054581
3,5-difluoro-4-(2,2,3,3,5,5,6,6-octadeuteriothiomorpholin-4-yl)aniline;2,2,3,3,5,5,6,6-octadeuterio-4-(2,6-difluoro-4-nitrophenyl)thiomorpholine
CID 159810906
3,9,23,29-tetranitro-13,16,19,33,36,39-hexaoxaheptacyclo[29.9.1.111,21.05,40.07,12.020,25.027,32]dotetraconta-1,3,5(40),7(12),8,10,20(25),21,23,27(32),28,30-dodecaene
CID 10865524
7-nitro-2,3-dihydro-1,4-benzodioxin-5-amine
CID 131563649
1,3-difluoro-5-nitro-2-(trifluoromethyl)benzene
CID 57432868
7-chloro-5-nitro-2,3-dihydrofuro[2,3-c]pyridine
CID 10536056
3-fluoro-4-morpholin-4-ylaniline;4-(2-fluoro-4-nitrophenyl)morpholine
CID 69365394
4-(2-amino-3-fluoro-5-nitrophenyl)but-3-ene-1-thiol
CID 170478924
1,2-dibromo-3-fluoro-5-nitrobenzene
CID 118841496

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2,3-dihydro-1-benzofuran-5-amine;7-fluoro-5-nitro-2,3-dihydro-1-benzofuran?
The IUPAC name of 7-fluoro-2,3-dihydro-1-benzofuran-5-amine;7-fluoro-5-nitro-2,3-dihydro-1-benzofuran (CID 159692780) is 7-fluoro-2,3-dihydro-1-benzofuran-5-amine;7-fluoro-5-nitro-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 7-fluoro-2,3-dihydro-1-benzofuran-5-amine;7-fluoro-5-nitro-2,3-dihydro-1-benzofuran?
The canonical SMILES for 7-fluoro-2,3-dihydro-1-benzofuran-5-amine;7-fluoro-5-nitro-2,3-dihydro-1-benzofuran is Nc1cc(F)c2c(c1)CCO2.O=[N+]([O-])c1cc(F)c2c(c1)CCO2.
What is the InChIKey of 7-fluoro-2,3-dihydro-1-benzofuran-5-amine;7-fluoro-5-nitro-2,3-dihydro-1-benzofuran?
The InChIKey is MWPXGLOJYKPYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FNO3.C8H8FNO/c9-7-4-6(10(11)12)3-5-1-2-13-8(5)7;9-7-4-6(10)3-5-1-2-11-8(5)7/h3-4H,1-2H2;3-4H,1-2,10H2.
What are the key properties of 7-fluoro-2,3-dihydro-1-benzofuran-5-amine;7-fluoro-5-nitro-2,3-dihydro-1-benzofuran?
7-fluoro-2,3-dihydro-1-benzofuran-5-amine;7-fluoro-5-nitro-2,3-dihydro-1-benzofuran has a molecular weight of 336.29 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2,3-dihydro-1-benzofuran-5-amine;7-fluoro-5-nitro-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 159692780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).