4-[4-amino-4-(difluoromethoxy)cyclohexa-1,5-dien-1-yl]aniline;2-hydroxypropane-1,2,3-tricarboxylic acid

C19H22F2N2O8 — CID 161043876

IUPAC4-[4-amino-4-(difluoromethoxy)cyclohexa-1,5-dien-1-yl]aniline;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESNc1ccc(C2=CCC(N)(OC(F)F)C=C2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C13H14F2N2O.C6H8O7/c14-12(15)18-13(17)7-5-10(6-8-13)9-1-3-11(16)4-2-9;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-7,12H,8,16-17H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyUBFXYDRXNBMRHE-UHFFFAOYSA-N
MW444.39 g/mol
LogP1.26
Rot. Bonds8

About 4-[4-amino-4-(difluoromethoxy)cyclohexa-1,5-dien-1-yl]aniline;2-hydroxypropane-1,2,3-tricarboxylic acid

4-[4-amino-4-(difluoromethoxy)cyclohexa-1,5-dien-1-yl]aniline;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 161043876) has the molecular formula C19H22F2N2O8 and a molecular weight of 444.39 g/mol. Its IUPAC name is 4-[4-amino-4-(difluoromethoxy)cyclohexa-1,5-dien-1-yl]aniline;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name4-[4-amino-4-(difluoromethoxy)cyclohexa-1,5-dien-1-yl]aniline;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID161043876
Molecular FormulaC19H22F2N2O8
Molecular Weight444.39 g/mol
Exact Mass444.13
IUPAC Name4-[4-amino-4-(difluoromethoxy)cyclohexa-1,5-dien-1-yl]aniline;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESNc1ccc(C2=CCC(N)(OC(F)F)C=C2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C13H14F2N2O.C6H8O7/c14-12(15)18-13(17)7-5-10(6-8-13)9-1-3-11(16)4-2-9;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-7,12H,8,16-17H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyUBFXYDRXNBMRHE-UHFFFAOYSA-N
XLogP1.26
TPSA193.40 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.39
LogP ≤ 51.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(4-amino-4-phenoxycyclohexa-1,5-dien-1-yl)aniline
CID 152565245
4-(4-amino-4-fluorocyclohexa-1,5-dien-1-yl)aniline
CID 152526557
aniline;ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175048959
4-[(4R)-4-amino-4-phenylcyclohexa-1,5-dien-1-yl]aniline
CID 97303996
furan-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 53249398
4-(4-amino-4-azidocyclohexa-1,5-dien-1-yl)aniline
CID 150029396
4-[4-amino-4-(4-carboxyphenyl)cyclohexa-1,5-dien-1-yl]benzoic acid
CID 141457980
4-[1-(4-aminophenoxy)-4-phenylcyclohexa-2,4-dien-1-yl]oxyaniline
CID 66911320
4-[1-(4-aminophenyl)-4-phenylcyclohexa-2,4-dien-1-yl]aniline
CID 70010989
silver 2-hydroxypropane-1,2,3-tricarboxylic acid
CID 11587493
hydrogen peroxide;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CID 158473512
2-hydroxypropane-1,2,3-tricarboxylic acid;manganese
CID 90472972

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-4-(difluoromethoxy)cyclohexa-1,5-dien-1-yl]aniline;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 4-[4-amino-4-(difluoromethoxy)cyclohexa-1,5-dien-1-yl]aniline;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 161043876) is 4-[4-amino-4-(difluoromethoxy)cyclohexa-1,5-dien-1-yl]aniline;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 4-[4-amino-4-(difluoromethoxy)cyclohexa-1,5-dien-1-yl]aniline;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 4-[4-amino-4-(difluoromethoxy)cyclohexa-1,5-dien-1-yl]aniline;2-hydroxypropane-1,2,3-tricarboxylic acid is Nc1ccc(C2=CCC(N)(OC(F)F)C=C2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 4-[4-amino-4-(difluoromethoxy)cyclohexa-1,5-dien-1-yl]aniline;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is UBFXYDRXNBMRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O.C6H8O7/c14-12(15)18-13(17)7-5-10(6-8-13)9-1-3-11(16)4-2-9;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-7,12H,8,16-17H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 4-[4-amino-4-(difluoromethoxy)cyclohexa-1,5-dien-1-yl]aniline;2-hydroxypropane-1,2,3-tricarboxylic acid?
4-[4-amino-4-(difluoromethoxy)cyclohexa-1,5-dien-1-yl]aniline;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 444.39 g/mol, XLogP of 1.26, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-4-(difluoromethoxy)cyclohexa-1,5-dien-1-yl]aniline;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 161043876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).