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

C18H14ClFN2O2 — CID 170609376

IUPAC3-(4-chloroanilino)-4-[2-(3-fluorophenyl)ethylamino]cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCCc2cccc(F)c2)c(Nc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C18H14ClFN2O2/c19-12-4-6-14(7-5-12)22-16-15(17(23)18(16)24)21-9-8-11-2-1-3-13(20)10-11/h1-7,10,21-22H,8-9H2
InChIKeySTVHTXVRTACVST-UHFFFAOYSA-N
MW344.77 g/mol
LogP3.47
Rot. Bonds6

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

3-(4-chloroanilino)-4-[2-(3-fluorophenyl)ethylamino]cyclobut-3-ene-1,2-dione (PubChem CID 170609376) has the molecular formula C18H14ClFN2O2 and a molecular weight of 344.77 g/mol. Its IUPAC name is 3-(4-chloroanilino)-4-[2-(3-fluorophenyl)ethylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(4-chloroanilino)-4-[2-(3-fluorophenyl)ethylamino]cyclobut-3-ene-1,2-dione
PubChem CID170609376
Molecular FormulaC18H14ClFN2O2
Molecular Weight344.77 g/mol
Exact Mass344.07
IUPAC Name3-(4-chloroanilino)-4-[2-(3-fluorophenyl)ethylamino]cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCCc2cccc(F)c2)c(Nc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C18H14ClFN2O2/c19-12-4-6-14(7-5-12)22-16-15(17(23)18(16)24)21-9-8-11-2-1-3-13(20)10-11/h1-7,10,21-22H,8-9H2
InChIKeySTVHTXVRTACVST-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-(4-fluorophenyl)ethylamino]cyclobut-3-ene-1,2-dione
CID 170609356
3-[(3-amino-1H-indazol-5-yl)amino]-4-[2-(3-chlorophenyl)ethylamino]cyclobut-3-ene-1,2-dione
CID 57475513
3-chloro-2-N-[2-(3-fluorophenyl)ethyl]benzene-1,2-diamine
CID 43566180
4-chloro-N-[2-(3-fluorophenyl)ethyl]benzamide
CID 9051887
N-(4-chlorophenyl)-3-(3-fluorophenyl)propanamide
CID 41483845
N-[3-[2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]ethyl]phenyl]acetamide
CID 87660609
3-(pyridin-4-ylamino)-4-(2-pyridin-4-ylethylamino)cyclobut-3-ene-1,2-dione
CID 87660171
3-[(3-amino-1H-indazol-5-yl)amino]-4-[2-(3-hydroxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione
CID 123690484
2-(4-chlorophenyl)sulfonyl-N-[2-(3-fluorophenyl)ethyl]acetamide
CID 34450269
N-[2-(3-fluorophenyl)ethyl]-4-methyl-3-nitroaniline
CID 62911771
4-N-[2-(3-chlorophenyl)ethyl]-2-N-(4-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112926473
5-(4-chlorophenyl)sulfonyl-N-[2-(3-fluorophenyl)ethyl]-2-methylbenzenesulfonamide
CID 57430126

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloroanilino)-4-[2-(3-fluorophenyl)ethylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(4-chloroanilino)-4-[2-(3-fluorophenyl)ethylamino]cyclobut-3-ene-1,2-dione (CID 170609376) is 3-(4-chloroanilino)-4-[2-(3-fluorophenyl)ethylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(4-chloroanilino)-4-[2-(3-fluorophenyl)ethylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(4-chloroanilino)-4-[2-(3-fluorophenyl)ethylamino]cyclobut-3-ene-1,2-dione is O=c1c(NCCc2cccc(F)c2)c(Nc2ccc(Cl)cc2)c1=O.
What is the InChIKey of 3-(4-chloroanilino)-4-[2-(3-fluorophenyl)ethylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is STVHTXVRTACVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN2O2/c19-12-4-6-14(7-5-12)22-16-15(17(23)18(16)24)21-9-8-11-2-1-3-13(20)10-11/h1-7,10,21-22H,8-9H2.
What are the key properties of 3-(4-chloroanilino)-4-[2-(3-fluorophenyl)ethylamino]cyclobut-3-ene-1,2-dione?
3-(4-chloroanilino)-4-[2-(3-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-(3-fluorophenyl)ethylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 170609376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).