N-[[4-(2-chlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]methyl]ethanamine

C16H15ClFNO2 — CID 12002157

IUPACN-[[4-(2-chlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]methyl]ethanamine
SMILESCCNCC1Oc2cc(F)cc(-c3ccccc3Cl)c2O1
InChIInChI=1S/C16H15ClFNO2/c1-2-19-9-15-20-14-8-10(18)7-12(16(14)21-15)11-5-3-4-6-13(11)17/h3-8,15,19H,2,9H2,1H3
InChIKeyGHECGDHPDPSFIT-UHFFFAOYSA-N
MW307.75 g/mol
LogP3.85
Rot. Bonds4

About N-[[4-(2-chlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]methyl]ethanamine

N-[[4-(2-chlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]methyl]ethanamine (PubChem CID 12002157) has the molecular formula C16H15ClFNO2 and a molecular weight of 307.75 g/mol. Its IUPAC name is N-[[4-(2-chlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-(2-chlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]methyl]ethanamine
PubChem CID12002157
Molecular FormulaC16H15ClFNO2
Molecular Weight307.75 g/mol
Exact Mass307.08
IUPAC NameN-[[4-(2-chlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]methyl]ethanamine
SMILESCCNCC1Oc2cc(F)cc(-c3ccccc3Cl)c2O1
InChIInChI=1S/C16H15ClFNO2/c1-2-19-9-15-20-14-8-10(18)7-12(16(14)21-15)11-5-3-4-6-13(11)17/h3-8,15,19H,2,9H2,1H3
InChIKeyGHECGDHPDPSFIT-UHFFFAOYSA-N
XLogP3.85
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.75
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-chlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]methyl]ethanamine?
The IUPAC name of N-[[4-(2-chlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]methyl]ethanamine (CID 12002157) is N-[[4-(2-chlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[4-(2-chlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[4-(2-chlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]methyl]ethanamine is CCNCC1Oc2cc(F)cc(-c3ccccc3Cl)c2O1.
What is the InChIKey of N-[[4-(2-chlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]methyl]ethanamine?
The InChIKey is GHECGDHPDPSFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFNO2/c1-2-19-9-15-20-14-8-10(18)7-12(16(14)21-15)11-5-3-4-6-13(11)17/h3-8,15,19H,2,9H2,1H3.
What are the key properties of N-[[4-(2-chlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]methyl]ethanamine?
N-[[4-(2-chlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]methyl]ethanamine has a molecular weight of 307.75 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-chlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]methyl]ethanamine is sourced from PubChem (CID 12002157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).