1-(1,3-benzodioxol-5-yl)-N-[[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methyl]methanamine

C17H16ClF2NO4 — CID 30609688

IUPAC1-(1,3-benzodioxol-5-yl)-N-[[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methyl]methanamine
SMILESCOc1cc(CNCc2ccc3c(c2)OCO3)cc(Cl)c1OC(F)F
InChIInChI=1S/C17H16ClF2NO4/c1-22-15-6-11(4-12(18)16(15)25-17(19)20)8-21-7-10-2-3-13-14(5-10)24-9-23-13/h2-6,17,21H,7-9H2,1H3
InChIKeyNUCLKVDTGFGKLK-UHFFFAOYSA-N
MW371.77 g/mol
LogP3.97
Rot. Bonds7

About 1-(1,3-benzodioxol-5-yl)-N-[[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methyl]methanamine

1-(1,3-benzodioxol-5-yl)-N-[[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methyl]methanamine (PubChem CID 30609688) has the molecular formula C17H16ClF2NO4 and a molecular weight of 371.77 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methyl]methanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methyl]methanamine
PubChem CID30609688
Molecular FormulaC17H16ClF2NO4
Molecular Weight371.77 g/mol
Exact Mass371.07
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methyl]methanamine
SMILESCOc1cc(CNCc2ccc3c(c2)OCO3)cc(Cl)c1OC(F)F
InChIInChI=1S/C17H16ClF2NO4/c1-22-15-6-11(4-12(18)16(15)25-17(19)20)8-21-7-10-2-3-13-14(5-10)24-9-23-13/h2-6,17,21H,7-9H2,1H3
InChIKeyNUCLKVDTGFGKLK-UHFFFAOYSA-N
XLogP3.97
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.77
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methyl]methanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methyl]methanamine (CID 30609688) is 1-(1,3-benzodioxol-5-yl)-N-[[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methyl]methanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methyl]methanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methyl]methanamine is COc1cc(CNCc2ccc3c(c2)OCO3)cc(Cl)c1OC(F)F.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methyl]methanamine?
The InChIKey is NUCLKVDTGFGKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF2NO4/c1-22-15-6-11(4-12(18)16(15)25-17(19)20)8-21-7-10-2-3-13-14(5-10)24-9-23-13/h2-6,17,21H,7-9H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methyl]methanamine?
1-(1,3-benzodioxol-5-yl)-N-[[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methyl]methanamine has a molecular weight of 371.77 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methyl]methanamine is sourced from PubChem (CID 30609688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).