1-(1,3-benzodioxol-5-yl)-N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]methanamine

C22H19ClFNO3 — CID 4718061

IUPAC1-(1,3-benzodioxol-5-yl)-N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]methanamine
SMILESFc1ccc(COc2ccc(Cl)cc2CNCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H19ClFNO3/c23-18-4-8-20(26-13-15-1-5-19(24)6-2-15)17(10-18)12-25-11-16-3-7-21-22(9-16)28-14-27-21/h1-10,25H,11-14H2
InChIKeyYWCPLZKTLYFAKB-UHFFFAOYSA-N
MW399.85 g/mol
LogP5.08
Rot. Bonds7

About 1-(1,3-benzodioxol-5-yl)-N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]methanamine

1-(1,3-benzodioxol-5-yl)-N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]methanamine (PubChem CID 4718061) has the molecular formula C22H19ClFNO3 and a molecular weight of 399.85 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]methanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]methanamine
PubChem CID4718061
Molecular FormulaC22H19ClFNO3
Molecular Weight399.85 g/mol
Exact Mass399.10
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]methanamine
SMILESFc1ccc(COc2ccc(Cl)cc2CNCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H19ClFNO3/c23-18-4-8-20(26-13-15-1-5-19(24)6-2-15)17(10-18)12-25-11-16-3-7-21-22(9-16)28-14-27-21/h1-10,25H,11-14H2
InChIKeyYWCPLZKTLYFAKB-UHFFFAOYSA-N
XLogP5.08
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.85
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]methanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]methanamine (CID 4718061) is 1-(1,3-benzodioxol-5-yl)-N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]methanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]methanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]methanamine is Fc1ccc(COc2ccc(Cl)cc2CNCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]methanamine?
The InChIKey is YWCPLZKTLYFAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFNO3/c23-18-4-8-20(26-13-15-1-5-19(24)6-2-15)17(10-18)12-25-11-16-3-7-21-22(9-16)28-14-27-21/h1-10,25H,11-14H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]methanamine?
1-(1,3-benzodioxol-5-yl)-N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]methanamine has a molecular weight of 399.85 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]methanamine is sourced from PubChem (CID 4718061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).