3-(4-chloroanilino)-4-[2-(4-fluorophenyl)ethylamino]cyclobut-3-ene-1,2-dione

C18H14ClFN2O2 — CID 170609356

IUPAC3-(4-chloroanilino)-4-[2-(4-fluorophenyl)ethylamino]cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCCc2ccc(F)cc2)c(Nc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C18H14ClFN2O2/c19-12-3-7-14(8-4-12)22-16-15(17(23)18(16)24)21-10-9-11-1-5-13(20)6-2-11/h1-8,21-22H,9-10H2
InChIKeyAZSYYTPNZDDRSP-UHFFFAOYSA-N
MW344.77 g/mol
LogP3.47
Rot. Bonds6

About 3-(4-chloroanilino)-4-[2-(4-fluorophenyl)ethylamino]cyclobut-3-ene-1,2-dione

3-(4-chloroanilino)-4-[2-(4-fluorophenyl)ethylamino]cyclobut-3-ene-1,2-dione (PubChem CID 170609356) has the molecular formula C18H14ClFN2O2 and a molecular weight of 344.77 g/mol. Its IUPAC name is 3-(4-chloroanilino)-4-[2-(4-fluorophenyl)ethylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(4-chloroanilino)-4-[2-(4-fluorophenyl)ethylamino]cyclobut-3-ene-1,2-dione
PubChem CID170609356
Molecular FormulaC18H14ClFN2O2
Molecular Weight344.77 g/mol
Exact Mass344.07
IUPAC Name3-(4-chloroanilino)-4-[2-(4-fluorophenyl)ethylamino]cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCCc2ccc(F)cc2)c(Nc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C18H14ClFN2O2/c19-12-3-7-14(8-4-12)22-16-15(17(23)18(16)24)21-10-9-11-1-5-13(20)6-2-11/h1-8,21-22H,9-10H2
InChIKeyAZSYYTPNZDDRSP-UHFFFAOYSA-N
XLogP3.47
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.77
LogP ≤ 53.47
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

3-(4-chloroanilino)-4-[2-(3-fluorophenyl)ethylamino]cyclobut-3-ene-1,2-dione
CID 170609376
3-(4-chloroanilino)-4-(3-phenylpropylamino)cyclobut-3-ene-1,2-dione
CID 170609362
3-(pyridin-4-ylamino)-4-(2-pyridin-4-ylethylamino)cyclobut-3-ene-1,2-dione
CID 87660171
3-[2-(4-iodophenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 87659932
5-[2-(4-chlorophenyl)ethylamino]-N-[2-(4-fluorophenyl)ethyl]pyridine-2-carboxamide
CID 109192321
N-[2-(4-chlorophenyl)ethyl]-3,5-difluoropyridin-4-amine
CID 167960431
N-[(4-chlorophenyl)methyl]-2-(4-fluorophenyl)ethanamine
CID 4718091
5-[2-(4-chlorophenyl)ethylamino]-N-(2,4-difluorophenyl)pyridine-2-carboxamide
CID 109193713
N-[2-(4-chlorophenyl)ethyl]-2-(4-fluorophenyl)acetamide
CID 26516329
N-[2-(4-chlorophenyl)ethyl]-4-fluorobenzamide
CID 737426
N-[4-[2-(4-fluorophenyl)ethylamino]phenyl]acetamide
CID 112983436
4-[2-(4-fluorophenyl)ethylamino]-1H-pyridazin-6-one
CID 114391879

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloroanilino)-4-[2-(4-fluorophenyl)ethylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(4-chloroanilino)-4-[2-(4-fluorophenyl)ethylamino]cyclobut-3-ene-1,2-dione (CID 170609356) is 3-(4-chloroanilino)-4-[2-(4-fluorophenyl)ethylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(4-chloroanilino)-4-[2-(4-fluorophenyl)ethylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(4-chloroanilino)-4-[2-(4-fluorophenyl)ethylamino]cyclobut-3-ene-1,2-dione is O=c1c(NCCc2ccc(F)cc2)c(Nc2ccc(Cl)cc2)c1=O.
What is the InChIKey of 3-(4-chloroanilino)-4-[2-(4-fluorophenyl)ethylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is AZSYYTPNZDDRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN2O2/c19-12-3-7-14(8-4-12)22-16-15(17(23)18(16)24)21-10-9-11-1-5-13(20)6-2-11/h1-8,21-22H,9-10H2.
What are the key properties of 3-(4-chloroanilino)-4-[2-(4-fluorophenyl)ethylamino]cyclobut-3-ene-1,2-dione?
3-(4-chloroanilino)-4-[2-(4-fluorophenyl)ethylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 344.77 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloroanilino)-4-[2-(4-fluorophenyl)ethylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 170609356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).