2,3-difluoroaniline;(2E)-N-(2,3-difluorophenyl)-2-hydroxyiminoacetamide;2,2,2-trichloroethane-1,1-diol

C16H14Cl3F4N3O4 — CID 172941629

IUPAC2,3-difluoroaniline;(2E)-N-(2,3-difluorophenyl)-2-hydroxyiminoacetamide;2,2,2-trichloroethane-1,1-diol
SMILESNc1cccc(F)c1F.O=C(/C=N/O)Nc1cccc(F)c1F.OC(O)C(Cl)(Cl)Cl
InChIInChI=1S/C8H6F2N2O2.C6H5F2N.C2H3Cl3O2/c9-5-2-1-3-6(8(5)10)12-7(13)4-11-14;7-4-2-1-3-5(9)6(4)8;3-2(4,5)1(6)7/h1-4,14H,(H,12,13);1-3H,9H2;1,6-7H/b11-4+;;
InChIKeyRIIXPKXNOQOMLF-QKBHCULISA-N
MW494.66 g/mol
LogP3.58
Rot. Bonds2

About 2,3-difluoroaniline;(2E)-N-(2,3-difluorophenyl)-2-hydroxyiminoacetamide;2,2,2-trichloroethane-1,1-diol

2,3-difluoroaniline;(2E)-N-(2,3-difluorophenyl)-2-hydroxyiminoacetamide;2,2,2-trichloroethane-1,1-diol (PubChem CID 172941629) has the molecular formula C16H14Cl3F4N3O4 and a molecular weight of 494.66 g/mol. Its IUPAC name is 2,3-difluoroaniline;(2E)-N-(2,3-difluorophenyl)-2-hydroxyiminoacetamide;2,2,2-trichloroethane-1,1-diol.

Molecular Properties

Compound Name2,3-difluoroaniline;(2E)-N-(2,3-difluorophenyl)-2-hydroxyiminoacetamide;2,2,2-trichloroethane-1,1-diol
PubChem CID172941629
Molecular FormulaC16H14Cl3F4N3O4
Molecular Weight494.66 g/mol
Exact Mass493.00
IUPAC Name2,3-difluoroaniline;(2E)-N-(2,3-difluorophenyl)-2-hydroxyiminoacetamide;2,2,2-trichloroethane-1,1-diol
SMILESNc1cccc(F)c1F.O=C(/C=N/O)Nc1cccc(F)c1F.OC(O)C(Cl)(Cl)Cl
InChIInChI=1S/C8H6F2N2O2.C6H5F2N.C2H3Cl3O2/c9-5-2-1-3-6(8(5)10)12-7(13)4-11-14;7-4-2-1-3-5(9)6(4)8;3-2(4,5)1(6)7/h1-4,14H,(H,12,13);1-3H,9H2;1,6-7H/b11-4+;;
InChIKeyRIIXPKXNOQOMLF-QKBHCULISA-N
XLogP3.58
TPSA128.17 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.66
LogP ≤ 53.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-N-(2,3-difluorophenyl)-2-hydroxyiminoacetamide
CID 87601247
3-amino-2-chloro-N-(2,3-difluorophenyl)benzamide
CID 112575125
2-hydroxyimino-N-naphthalen-1-ylacetamide
CID 53426995
N-(3-amino-2-fluorophenyl)acetamide
CID 23022555
3-amino-N-(2,3-difluorophenyl)-3-methylbutanamide
CID 64678372
6-amino-N-(2,3-difluorophenyl)pyridazine-3-carboxamide
CID 55041797
2-amino-N-(2,3-difluorophenyl)-2-phenylpropanamide
CID 62488948
1-amino-3-(2,3-difluorophenyl)urea
CID 61075420
N-(2,5-difluorophenyl)-2-hydroxyiminoacetamide
CID 86044839
2-amino-N-(2,3-difluorophenyl)-2-phenylacetamide
CID 61077017
2-amino-4-chloro-N-(2,3-difluorophenyl)benzamide
CID 61074997
N-(2,3-difluorophenyl)benzamide
CID 139202270

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoroaniline;(2E)-N-(2,3-difluorophenyl)-2-hydroxyiminoacetamide;2,2,2-trichloroethane-1,1-diol?
The IUPAC name of 2,3-difluoroaniline;(2E)-N-(2,3-difluorophenyl)-2-hydroxyiminoacetamide;2,2,2-trichloroethane-1,1-diol (CID 172941629) is 2,3-difluoroaniline;(2E)-N-(2,3-difluorophenyl)-2-hydroxyiminoacetamide;2,2,2-trichloroethane-1,1-diol.
What is the SMILES notation for 2,3-difluoroaniline;(2E)-N-(2,3-difluorophenyl)-2-hydroxyiminoacetamide;2,2,2-trichloroethane-1,1-diol?
The canonical SMILES for 2,3-difluoroaniline;(2E)-N-(2,3-difluorophenyl)-2-hydroxyiminoacetamide;2,2,2-trichloroethane-1,1-diol is Nc1cccc(F)c1F.O=C(/C=N/O)Nc1cccc(F)c1F.OC(O)C(Cl)(Cl)Cl.
What is the InChIKey of 2,3-difluoroaniline;(2E)-N-(2,3-difluorophenyl)-2-hydroxyiminoacetamide;2,2,2-trichloroethane-1,1-diol?
The InChIKey is RIIXPKXNOQOMLF-QKBHCULISA-N. The full InChI is InChI=1S/C8H6F2N2O2.C6H5F2N.C2H3Cl3O2/c9-5-2-1-3-6(8(5)10)12-7(13)4-11-14;7-4-2-1-3-5(9)6(4)8;3-2(4,5)1(6)7/h1-4,14H,(H,12,13);1-3H,9H2;1,6-7H/b11-4+;;.
What are the key properties of 2,3-difluoroaniline;(2E)-N-(2,3-difluorophenyl)-2-hydroxyiminoacetamide;2,2,2-trichloroethane-1,1-diol?
2,3-difluoroaniline;(2E)-N-(2,3-difluorophenyl)-2-hydroxyiminoacetamide;2,2,2-trichloroethane-1,1-diol has a molecular weight of 494.66 g/mol, XLogP of 3.58, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoroaniline;(2E)-N-(2,3-difluorophenyl)-2-hydroxyiminoacetamide;2,2,2-trichloroethane-1,1-diol is sourced from PubChem (CID 172941629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).