1-(1,3-benzodioxol-5-yl)-N-[(2-chloro-6-fluorophenyl)methyl]methanamine

C15H13ClFNO2 — CID 4718013

IUPAC1-(1,3-benzodioxol-5-yl)-N-[(2-chloro-6-fluorophenyl)methyl]methanamine
SMILESFc1cccc(Cl)c1CNCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H13ClFNO2/c16-12-2-1-3-13(17)11(12)8-18-7-10-4-5-14-15(6-10)20-9-19-14/h1-6,18H,7-9H2
InChIKeyVMKMWWLFZUCJSQ-UHFFFAOYSA-N
MW293.72 g/mol
LogP3.50
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-N-[(2-chloro-6-fluorophenyl)methyl]methanamine

1-(1,3-benzodioxol-5-yl)-N-[(2-chloro-6-fluorophenyl)methyl]methanamine (PubChem CID 4718013) has the molecular formula C15H13ClFNO2 and a molecular weight of 293.72 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[(2-chloro-6-fluorophenyl)methyl]methanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[(2-chloro-6-fluorophenyl)methyl]methanamine
PubChem CID4718013
Molecular FormulaC15H13ClFNO2
Molecular Weight293.72 g/mol
Exact Mass293.06
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[(2-chloro-6-fluorophenyl)methyl]methanamine
SMILESFc1cccc(Cl)c1CNCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H13ClFNO2/c16-12-2-1-3-13(17)11(12)8-18-7-10-4-5-14-15(6-10)20-9-19-14/h1-6,18H,7-9H2
InChIKeyVMKMWWLFZUCJSQ-UHFFFAOYSA-N
XLogP3.50
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.72
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[(2,6-dichlorophenyl)methyl]methanamine
CID 4718012
1-(1,3-benzodioxol-5-yl)-N-[[5-(2-chloro-6-fluorophenyl)-1,3-thiazol-2-yl]methyl]methanamine
CID 53271493
1-(1,3-benzodioxol-5-yl)-N-[(2,4-difluorophenyl)methyl]methanamine
CID 9115190
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-fluorophenyl)methyl]methanamine
CID 28617291
2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]-6-fluorophenol
CID 115950991
N-[(2-chloro-6-fluorophenyl)methyl]-1-(furan-3-yl)methanamine
CID 115585176
2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,6-difluorophenyl)acetamide
CID 108998808
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-chloro-4-fluorophenyl)methanamine
CID 62539077
1-(1,3-benzodioxol-5-yl)-N-[(5-chlorofuran-2-yl)methyl]methanamine
CID 60662705
N-(1,3-benzodioxol-5-ylmethyl)-2-fluoroethanamine
CID 80695679
1,3-benzodioxol-5-yl 2-(2-chloro-6-fluorophenyl)acetate
CID 8766423
1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)methanamine
CID 28643591

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(2-chloro-6-fluorophenyl)methyl]methanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(2-chloro-6-fluorophenyl)methyl]methanamine (CID 4718013) is 1-(1,3-benzodioxol-5-yl)-N-[(2-chloro-6-fluorophenyl)methyl]methanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[(2-chloro-6-fluorophenyl)methyl]methanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[(2-chloro-6-fluorophenyl)methyl]methanamine is Fc1cccc(Cl)c1CNCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[(2-chloro-6-fluorophenyl)methyl]methanamine?
The InChIKey is VMKMWWLFZUCJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNO2/c16-12-2-1-3-13(17)11(12)8-18-7-10-4-5-14-15(6-10)20-9-19-14/h1-6,18H,7-9H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[(2-chloro-6-fluorophenyl)methyl]methanamine?
1-(1,3-benzodioxol-5-yl)-N-[(2-chloro-6-fluorophenyl)methyl]methanamine has a molecular weight of 293.72 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[(2-chloro-6-fluorophenyl)methyl]methanamine is sourced from PubChem (CID 4718013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).