3-(2-chloroanilino)-4-(2,2-difluoroethylamino)cyclobut-3-ene-1,2-dione

C12H9ClF2N2O2 — CID 134334099

IUPAC3-(2-chloroanilino)-4-(2,2-difluoroethylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCC(F)F)c(Nc2ccccc2Cl)c1=O
InChIInChI=1S/C12H9ClF2N2O2/c13-6-3-1-2-4-7(6)17-10-9(11(18)12(10)19)16-5-8(14)15/h1-4,8,16-17H,5H2
InChIKeyOWWZGJMMSCGCFX-UHFFFAOYSA-N
MW286.66 g/mol
LogP2.36
Rot. Bonds5

About 3-(2-chloroanilino)-4-(2,2-difluoroethylamino)cyclobut-3-ene-1,2-dione

3-(2-chloroanilino)-4-(2,2-difluoroethylamino)cyclobut-3-ene-1,2-dione (PubChem CID 134334099) has the molecular formula C12H9ClF2N2O2 and a molecular weight of 286.66 g/mol. Its IUPAC name is 3-(2-chloroanilino)-4-(2,2-difluoroethylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(2-chloroanilino)-4-(2,2-difluoroethylamino)cyclobut-3-ene-1,2-dione
PubChem CID134334099
Molecular FormulaC12H9ClF2N2O2
Molecular Weight286.66 g/mol
Exact Mass286.03
IUPAC Name3-(2-chloroanilino)-4-(2,2-difluoroethylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCC(F)F)c(Nc2ccccc2Cl)c1=O
InChIInChI=1S/C12H9ClF2N2O2/c13-6-3-1-2-4-7(6)17-10-9(11(18)12(10)19)16-5-8(14)15/h1-4,8,16-17H,5H2
InChIKeyOWWZGJMMSCGCFX-UHFFFAOYSA-N
XLogP2.36
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.66
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-dichloro-N-(2,2-difluoroethyl)aniline
CID 60921632
3-(2-chloroanilino)-4-methoxycyclobut-3-ene-1,2-dione
CID 87433156
2-chloro-N-(2,2-difluoroethyl)-6-methylaniline
CID 66251946
3-chloro-2-N-(2,2-difluoroethyl)benzene-1,2-diamine
CID 115405373
2,4,6-trichloro-N-(2,2-difluoroethyl)aniline
CID 60922157
2,4,6-trichloro-N-(2-chlorophenyl)aniline
CID 101290833
1-(2-chloroanilino)-3-fluoropropan-2-ol
CID 130859302
5-amino-3-chloro-2-(2-chloroanilino)benzamide
CID 107193224
2-(2,2-difluoroethylamino)benzenesulfonamide
CID 115407559
3-chloro-2-N-(2-chlorophenyl)benzene-1,2-diamine
CID 29067270
3-chloro-2-(2-chloroanilino)benzoic acid
CID 615153
2-N-(2-chlorophenyl)-4-N,6-N-diethyl-1,3,5-triazine-2,4,6-triamine
CID 7589368

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroanilino)-4-(2,2-difluoroethylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(2-chloroanilino)-4-(2,2-difluoroethylamino)cyclobut-3-ene-1,2-dione (CID 134334099) is 3-(2-chloroanilino)-4-(2,2-difluoroethylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(2-chloroanilino)-4-(2,2-difluoroethylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(2-chloroanilino)-4-(2,2-difluoroethylamino)cyclobut-3-ene-1,2-dione is O=c1c(NCC(F)F)c(Nc2ccccc2Cl)c1=O.
What is the InChIKey of 3-(2-chloroanilino)-4-(2,2-difluoroethylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is OWWZGJMMSCGCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF2N2O2/c13-6-3-1-2-4-7(6)17-10-9(11(18)12(10)19)16-5-8(14)15/h1-4,8,16-17H,5H2.
What are the key properties of 3-(2-chloroanilino)-4-(2,2-difluoroethylamino)cyclobut-3-ene-1,2-dione?
3-(2-chloroanilino)-4-(2,2-difluoroethylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 286.66 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroanilino)-4-(2,2-difluoroethylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 134334099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).