6-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-1,3-benzodioxol-5-amine

C14H10Cl2FNO2 — CID 81144730

IUPAC6-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-1,3-benzodioxol-5-amine
SMILESFc1ccc(CNc2cc3c(cc2Cl)OCO3)cc1Cl
InChIInChI=1S/C14H10Cl2FNO2/c15-9-3-8(1-2-11(9)17)6-18-12-5-14-13(4-10(12)16)19-7-20-14/h1-5,18H,6-7H2
InChIKeyOJDRXIMNDLGXBC-UHFFFAOYSA-N
MW314.14 g/mol
LogP4.47
Rot. Bonds3

About 6-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-1,3-benzodioxol-5-amine

6-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-1,3-benzodioxol-5-amine (PubChem CID 81144730) has the molecular formula C14H10Cl2FNO2 and a molecular weight of 314.14 g/mol. Its IUPAC name is 6-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-1,3-benzodioxol-5-amine.

Molecular Properties

Compound Name6-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-1,3-benzodioxol-5-amine
PubChem CID81144730
Molecular FormulaC14H10Cl2FNO2
Molecular Weight314.14 g/mol
Exact Mass313.01
IUPAC Name6-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-1,3-benzodioxol-5-amine
SMILESFc1ccc(CNc2cc3c(cc2Cl)OCO3)cc1Cl
InChIInChI=1S/C14H10Cl2FNO2/c15-9-3-8(1-2-11(9)17)6-18-12-5-14-13(4-10(12)16)19-7-20-14/h1-5,18H,6-7H2
InChIKeyOJDRXIMNDLGXBC-UHFFFAOYSA-N
XLogP4.47
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.14
LogP ≤ 54.47
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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Related Compounds

4-[[(6-chloro-1,3-benzodioxol-5-yl)amino]methyl]benzene-1,2-diol
CID 43685816
N-[(4-bromophenyl)methyl]-6-chloro-1,3-benzodioxol-5-amine
CID 43685775
6-chloro-N-[(4-cyclopropylphenyl)methyl]-1,3-benzodioxol-5-amine
CID 79969403
6-chloro-N-(pyridin-4-ylmethyl)-1,3-benzodioxol-5-amine
CID 43685814
6-chloro-N-(1H-indol-6-ylmethyl)-1,3-benzodioxol-5-amine
CID 102909590
6-chloro-N-[(3-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 43674541
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-chloro-4-fluorophenyl)methanamine
CID 62539077
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3-chloro-4-fluorophenyl)methylamino]phenyl]acetamide
CID 42852598
6-chloro-N-[(2,3-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 63667887
N-(1,3-benzodioxol-5-ylmethyl)-2,4,5-trifluoroaniline
CID 62814652
N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-fluoroaniline
CID 43555202
6-chloro-N-[(3,5-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 63428335

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-1,3-benzodioxol-5-amine?
The IUPAC name of 6-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-1,3-benzodioxol-5-amine (CID 81144730) is 6-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-1,3-benzodioxol-5-amine.
What is the SMILES notation for 6-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-1,3-benzodioxol-5-amine?
The canonical SMILES for 6-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-1,3-benzodioxol-5-amine is Fc1ccc(CNc2cc3c(cc2Cl)OCO3)cc1Cl.
What is the InChIKey of 6-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-1,3-benzodioxol-5-amine?
The InChIKey is OJDRXIMNDLGXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2FNO2/c15-9-3-8(1-2-11(9)17)6-18-12-5-14-13(4-10(12)16)19-7-20-14/h1-5,18H,6-7H2.
What are the key properties of 6-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-1,3-benzodioxol-5-amine?
6-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-1,3-benzodioxol-5-amine has a molecular weight of 314.14 g/mol, XLogP of 4.47, 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-chloro-4-fluorophenyl)methyl]-1,3-benzodioxol-5-amine is sourced from PubChem (CID 81144730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).