N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxin-6-amine

C18H16ClFN4O2 — CID 166384443

IUPACN-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCN(Cc1cn(-c2ccc(F)c(Cl)c2)nn1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H16ClFN4O2/c1-23(13-3-5-17-18(9-13)26-7-6-25-17)10-12-11-24(22-21-12)14-2-4-16(20)15(19)8-14/h2-5,8-9,11H,6-7,10H2,1H3
InChIKeyCBVLHQCHFQUSBR-UHFFFAOYSA-N
MW374.80 g/mol
LogP3.47
Rot. Bonds4

About N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxin-6-amine

N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxin-6-amine (PubChem CID 166384443) has the molecular formula C18H16ClFN4O2 and a molecular weight of 374.80 g/mol. Its IUPAC name is N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxin-6-amine.

Molecular Properties

Compound NameN-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxin-6-amine
PubChem CID166384443
Molecular FormulaC18H16ClFN4O2
Molecular Weight374.80 g/mol
Exact Mass374.09
IUPAC NameN-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCN(Cc1cn(-c2ccc(F)c(Cl)c2)nn1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H16ClFN4O2/c1-23(13-3-5-17-18(9-13)26-7-6-25-17)10-12-11-24(22-21-12)14-2-4-16(20)15(19)8-14/h2-5,8-9,11H,6-7,10H2,1H3
InChIKeyCBVLHQCHFQUSBR-UHFFFAOYSA-N
XLogP3.47
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.80
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxin-6-amine?
The IUPAC name of N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxin-6-amine (CID 166384443) is N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxin-6-amine.
What is the SMILES notation for N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxin-6-amine?
The canonical SMILES for N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxin-6-amine is CN(Cc1cn(-c2ccc(F)c(Cl)c2)nn1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxin-6-amine?
The InChIKey is CBVLHQCHFQUSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4O2/c1-23(13-3-5-17-18(9-13)26-7-6-25-17)10-12-11-24(22-21-12)14-2-4-16(20)15(19)8-14/h2-5,8-9,11H,6-7,10H2,1H3.
What are the key properties of N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxin-6-amine?
N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxin-6-amine has a molecular weight of 374.80 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxin-6-amine is sourced from PubChem (CID 166384443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).