6-N-(3-chloro-4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine

C14H12ClFN2O2 — CID 29067543

IUPAC6-N-(3-chloro-4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
SMILESNc1cc2c(cc1Nc1ccc(F)c(Cl)c1)OCCO2
InChIInChI=1S/C14H12ClFN2O2/c15-9-5-8(1-2-10(9)16)18-12-7-14-13(6-11(12)17)19-3-4-20-14/h1-2,5-7,18H,3-4,17H2
InChIKeyWHWOTQLDLDDQPX-UHFFFAOYSA-N
MW294.71 g/mol
LogP3.58
Rot. Bonds2

About 6-N-(3-chloro-4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine

6-N-(3-chloro-4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine (PubChem CID 29067543) has the molecular formula C14H12ClFN2O2 and a molecular weight of 294.71 g/mol. Its IUPAC name is 6-N-(3-chloro-4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine.

Molecular Properties

Compound Name6-N-(3-chloro-4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
PubChem CID29067543
Molecular FormulaC14H12ClFN2O2
Molecular Weight294.71 g/mol
Exact Mass294.06
IUPAC Name6-N-(3-chloro-4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
SMILESNc1cc2c(cc1Nc1ccc(F)c(Cl)c1)OCCO2
InChIInChI=1S/C14H12ClFN2O2/c15-9-5-8(1-2-10(9)16)18-12-7-14-13(6-11(12)17)19-3-4-20-14/h1-2,5-7,18H,3-4,17H2
InChIKeyWHWOTQLDLDDQPX-UHFFFAOYSA-N
XLogP3.58
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.71
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-N-(4-bromo-3-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 65437457
7-amino-6-(3-chloro-4-fluoroanilino)-4H-1,4-benzoxazin-3-one
CID 43479306
6-N-(2-chloro-4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 29080229
2-N-(3-chloro-4-fluorophenyl)-4-fluoro-5-iodobenzene-1,2-diamine
CID 66102226
6-N-[4-(dimethylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 43616848
4-chloro-1-N-(4-chloro-3-fluorophenyl)-5-fluorobenzene-1,2-diamine
CID 66077226
6-N-(2,5-difluoro-4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 103584526
6-N-(4-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 29066419
1-N-(4-bromo-3-fluorophenyl)-4-chloro-5-fluorobenzene-1,2-diamine
CID 66078253
1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-fluorobenzene-1,2-diamine
CID 60782998
N-(3-chloro-4-fluorophenyl)-2,3,4-trifluoroaniline
CID 82536183
N-(3-chloro-4-fluorophenyl)-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine
CID 10216482

Frequently Asked Questions

What is the IUPAC name of 6-N-(3-chloro-4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
The IUPAC name of 6-N-(3-chloro-4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine (CID 29067543) is 6-N-(3-chloro-4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine.
What is the SMILES notation for 6-N-(3-chloro-4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
The canonical SMILES for 6-N-(3-chloro-4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine is Nc1cc2c(cc1Nc1ccc(F)c(Cl)c1)OCCO2.
What is the InChIKey of 6-N-(3-chloro-4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
The InChIKey is WHWOTQLDLDDQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2O2/c15-9-5-8(1-2-10(9)16)18-12-7-14-13(6-11(12)17)19-3-4-20-14/h1-2,5-7,18H,3-4,17H2.
What are the key properties of 6-N-(3-chloro-4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
6-N-(3-chloro-4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine has a molecular weight of 294.71 g/mol, XLogP of 3.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(3-chloro-4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine is sourced from PubChem (CID 29067543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).