6-chloro-N-[(3-fluorophenyl)methyl]-1,3-benzodioxol-5-amine

C14H11ClFNO2 — CID 43426042

IUPAC6-chloro-N-[(3-fluorophenyl)methyl]-1,3-benzodioxol-5-amine
SMILESFc1cccc(CNc2cc3c(cc2Cl)OCO3)c1
InChIInChI=1S/C14H11ClFNO2/c15-11-5-13-14(19-8-18-13)6-12(11)17-7-9-2-1-3-10(16)4-9/h1-6,17H,7-8H2
InChIKeyOBZDCLOKJCTWGH-UHFFFAOYSA-N
MW279.70 g/mol
LogP3.82
Rot. Bonds3

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

6-chloro-N-[(3-fluorophenyl)methyl]-1,3-benzodioxol-5-amine (PubChem CID 43426042) has the molecular formula C14H11ClFNO2 and a molecular weight of 279.70 g/mol. Its IUPAC name is 6-chloro-N-[(3-fluorophenyl)methyl]-1,3-benzodioxol-5-amine.

Molecular Properties

Compound Name6-chloro-N-[(3-fluorophenyl)methyl]-1,3-benzodioxol-5-amine
PubChem CID43426042
Molecular FormulaC14H11ClFNO2
Molecular Weight279.70 g/mol
Exact Mass279.05
IUPAC Name6-chloro-N-[(3-fluorophenyl)methyl]-1,3-benzodioxol-5-amine
SMILESFc1cccc(CNc2cc3c(cc2Cl)OCO3)c1
InChIInChI=1S/C14H11ClFNO2/c15-11-5-13-14(19-8-18-13)6-12(11)17-7-9-2-1-3-10(16)4-9/h1-6,17H,7-8H2
InChIKeyOBZDCLOKJCTWGH-UHFFFAOYSA-N
XLogP3.82
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.70
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 6-chloro-N-[(3-fluorophenyl)methyl]-1,3-benzodioxol-5-amine?
The IUPAC name of 6-chloro-N-[(3-fluorophenyl)methyl]-1,3-benzodioxol-5-amine (CID 43426042) is 6-chloro-N-[(3-fluorophenyl)methyl]-1,3-benzodioxol-5-amine.
What is the SMILES notation for 6-chloro-N-[(3-fluorophenyl)methyl]-1,3-benzodioxol-5-amine?
The canonical SMILES for 6-chloro-N-[(3-fluorophenyl)methyl]-1,3-benzodioxol-5-amine is Fc1cccc(CNc2cc3c(cc2Cl)OCO3)c1.
What is the InChIKey of 6-chloro-N-[(3-fluorophenyl)methyl]-1,3-benzodioxol-5-amine?
The InChIKey is OBZDCLOKJCTWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFNO2/c15-11-5-13-14(19-8-18-13)6-12(11)17-7-9-2-1-3-10(16)4-9/h1-6,17H,7-8H2.
What are the key properties of 6-chloro-N-[(3-fluorophenyl)methyl]-1,3-benzodioxol-5-amine?
6-chloro-N-[(3-fluorophenyl)methyl]-1,3-benzodioxol-5-amine has a molecular weight of 279.70 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(3-fluorophenyl)methyl]-1,3-benzodioxol-5-amine is sourced from PubChem (CID 43426042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).