1,3-benzodioxole-5,6-diamine;4-chloro-5-(trifluoromethyl)benzene-1,2-diamine

C14H14ClF3N4O2 — CID 157094804

IUPAC1,3-benzodioxole-5,6-diamine;4-chloro-5-(trifluoromethyl)benzene-1,2-diamine
SMILESNc1cc(Cl)c(C(F)(F)F)cc1N.Nc1cc2c(cc1N)OCO2
InChIInChI=1S/C7H6ClF3N2.C7H8N2O2/c8-4-2-6(13)5(12)1-3(4)7(9,10)11;8-4-1-6-7(2-5(4)9)11-3-10-6/h1-2H,12-13H2;1-2H,3,8-9H2
InChIKeyAFBUETSSDKFJLE-UHFFFAOYSA-N
MW362.74 g/mol
LogP3.10
Rot. Bonds

About 1,3-benzodioxole-5,6-diamine;4-chloro-5-(trifluoromethyl)benzene-1,2-diamine

1,3-benzodioxole-5,6-diamine;4-chloro-5-(trifluoromethyl)benzene-1,2-diamine (PubChem CID 157094804) has the molecular formula C14H14ClF3N4O2 and a molecular weight of 362.74 g/mol. Its IUPAC name is 1,3-benzodioxole-5,6-diamine;4-chloro-5-(trifluoromethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name1,3-benzodioxole-5,6-diamine;4-chloro-5-(trifluoromethyl)benzene-1,2-diamine
PubChem CID157094804
Molecular FormulaC14H14ClF3N4O2
Molecular Weight362.74 g/mol
Exact Mass362.08
IUPAC Name1,3-benzodioxole-5,6-diamine;4-chloro-5-(trifluoromethyl)benzene-1,2-diamine
SMILESNc1cc(Cl)c(C(F)(F)F)cc1N.Nc1cc2c(cc1N)OCO2
InChIInChI=1S/C7H6ClF3N2.C7H8N2O2/c8-4-2-6(13)5(12)1-3(4)7(9,10)11;8-4-1-6-7(2-5(4)9)11-3-10-6/h1-2H,12-13H2;1-2H,3,8-9H2
InChIKeyAFBUETSSDKFJLE-UHFFFAOYSA-N
XLogP3.10
TPSA122.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.74
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3-benzodioxole-5,6-diamine;dihydrate
CID 175096617
2-amino-5-chloro-4-(trifluoromethyl)benzenethiol
CID 82548296
2-(6-chloro-1,3-benzodioxol-5-yl)-2,2-difluoroethanol
CID 105424288
2-(6-chloro-1,3-benzodioxol-5-yl)-2-fluoropropan-1-ol
CID 105424287
(3S)-6-chloro-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-amine
CID 131311230
2-chloro-4,5-bis(trifluoromethyl)aniline
CID 118812765
2-(6-chloro-1,3-benzodioxol-5-yl)-2-fluoropropanoic acid
CID 105424271
2-(6-chloro-1,3-benzodioxol-5-yl)-2-methylpropan-1-amine
CID 105424248
6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,3-benzodioxol-5-amine
CID 177495620
6-(2,2,2-trifluoroethoxy)-1,3-benzodioxol-5-amine
CID 19431146
2-amino-5-chloro-4-(trifluoromethyl)benzaldehyde
CID 119009707
(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-2,2,3,3,3-pentafluoropropan-1-amine
CID 171312703

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole-5,6-diamine;4-chloro-5-(trifluoromethyl)benzene-1,2-diamine?
The IUPAC name of 1,3-benzodioxole-5,6-diamine;4-chloro-5-(trifluoromethyl)benzene-1,2-diamine (CID 157094804) is 1,3-benzodioxole-5,6-diamine;4-chloro-5-(trifluoromethyl)benzene-1,2-diamine.
What is the SMILES notation for 1,3-benzodioxole-5,6-diamine;4-chloro-5-(trifluoromethyl)benzene-1,2-diamine?
The canonical SMILES for 1,3-benzodioxole-5,6-diamine;4-chloro-5-(trifluoromethyl)benzene-1,2-diamine is Nc1cc(Cl)c(C(F)(F)F)cc1N.Nc1cc2c(cc1N)OCO2.
What is the InChIKey of 1,3-benzodioxole-5,6-diamine;4-chloro-5-(trifluoromethyl)benzene-1,2-diamine?
The InChIKey is AFBUETSSDKFJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClF3N2.C7H8N2O2/c8-4-2-6(13)5(12)1-3(4)7(9,10)11;8-4-1-6-7(2-5(4)9)11-3-10-6/h1-2H,12-13H2;1-2H,3,8-9H2.
What are the key properties of 1,3-benzodioxole-5,6-diamine;4-chloro-5-(trifluoromethyl)benzene-1,2-diamine?
1,3-benzodioxole-5,6-diamine;4-chloro-5-(trifluoromethyl)benzene-1,2-diamine has a molecular weight of 362.74 g/mol, XLogP of 3.10, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxole-5,6-diamine;4-chloro-5-(trifluoromethyl)benzene-1,2-diamine is sourced from PubChem (CID 157094804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).