1,3-benzodioxol-5-yl-(5-fluoro-1-benzofuran-2-yl)methanamine

C16H12FNO3 — CID 107699812

IUPAC1,3-benzodioxol-5-yl-(5-fluoro-1-benzofuran-2-yl)methanamine
SMILESNC(c1ccc2c(c1)OCO2)c1cc2cc(F)ccc2o1
InChIInChI=1S/C16H12FNO3/c17-11-2-4-12-10(5-11)7-15(21-12)16(18)9-1-3-13-14(6-9)20-8-19-13/h1-7,16H,8,18H2
InChIKeyHTLVSXDSSVMWDC-UHFFFAOYSA-N
MW285.27 g/mol
LogP3.35
Rot. Bonds2

About 1,3-benzodioxol-5-yl-(5-fluoro-1-benzofuran-2-yl)methanamine

1,3-benzodioxol-5-yl-(5-fluoro-1-benzofuran-2-yl)methanamine (PubChem CID 107699812) has the molecular formula C16H12FNO3 and a molecular weight of 285.27 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-(5-fluoro-1-benzofuran-2-yl)methanamine.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-(5-fluoro-1-benzofuran-2-yl)methanamine
PubChem CID107699812
Molecular FormulaC16H12FNO3
Molecular Weight285.27 g/mol
Exact Mass285.08
IUPAC Name1,3-benzodioxol-5-yl-(5-fluoro-1-benzofuran-2-yl)methanamine
SMILESNC(c1ccc2c(c1)OCO2)c1cc2cc(F)ccc2o1
InChIInChI=1S/C16H12FNO3/c17-11-2-4-12-10(5-11)7-15(21-12)16(18)9-1-3-13-14(6-9)20-8-19-13/h1-7,16H,8,18H2
InChIKeyHTLVSXDSSVMWDC-UHFFFAOYSA-N
XLogP3.35
TPSA57.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chlorophenyl)-(5-fluoro-1-benzofuran-2-yl)methanamine
CID 114727555
(3-chloro-4-fluorophenyl)-(5-fluoro-1-benzofuran-2-yl)methanamine
CID 114728550
(3-bromophenyl)-(5-fluoro-1-benzofuran-2-yl)methanamine
CID 114727611
(5-fluoro-1-benzofuran-2-yl)-(4-fluoro-3-methoxyphenyl)methanamine
CID 105046046
(5-fluoro-1-benzofuran-2-yl)-(3-fluoro-4-methoxyphenyl)methanamine
CID 105046236
(5-fluoro-1-benzofuran-2-yl)-(2,4,6-trimethylphenyl)methanamine
CID 105046160
(1R)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine
CID 66511042
1-(5-fluoro-1-benzofuran-2-yl)-2-methoxyethanamine
CID 114728098
(1S)-1-(1,3-benzodioxol-5-yl)ethane-1,2-diamine
CID 55278725
2-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)propan-1-amine
CID 82140472
1,3-benzodioxol-5-yl-(5-fluoro-2-methylphenyl)methanol
CID 63895819
2-(dimethylamino)-1-(5-fluoro-1-benzofuran-2-yl)ethanol
CID 114726918

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-(5-fluoro-1-benzofuran-2-yl)methanamine?
The IUPAC name of 1,3-benzodioxol-5-yl-(5-fluoro-1-benzofuran-2-yl)methanamine (CID 107699812) is 1,3-benzodioxol-5-yl-(5-fluoro-1-benzofuran-2-yl)methanamine.
What is the SMILES notation for 1,3-benzodioxol-5-yl-(5-fluoro-1-benzofuran-2-yl)methanamine?
The canonical SMILES for 1,3-benzodioxol-5-yl-(5-fluoro-1-benzofuran-2-yl)methanamine is NC(c1ccc2c(c1)OCO2)c1cc2cc(F)ccc2o1.
What is the InChIKey of 1,3-benzodioxol-5-yl-(5-fluoro-1-benzofuran-2-yl)methanamine?
The InChIKey is HTLVSXDSSVMWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO3/c17-11-2-4-12-10(5-11)7-15(21-12)16(18)9-1-3-13-14(6-9)20-8-19-13/h1-7,16H,8,18H2.
What are the key properties of 1,3-benzodioxol-5-yl-(5-fluoro-1-benzofuran-2-yl)methanamine?
1,3-benzodioxol-5-yl-(5-fluoro-1-benzofuran-2-yl)methanamine has a molecular weight of 285.27 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-(5-fluoro-1-benzofuran-2-yl)methanamine is sourced from PubChem (CID 107699812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).