3-[(2-chloro-4-fluorophenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione

C16H18ClFN2O2 — CID 10805943

IUPAC3-[(2-chloro-4-fluorophenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione
SMILESCCC(C)(C)Nc1c(NCc2ccc(F)cc2Cl)c(=O)c1=O
InChIInChI=1S/C16H18ClFN2O2/c1-4-16(2,3)20-13-12(14(21)15(13)22)19-8-9-5-6-10(18)7-11(9)17/h5-7,19-20H,4,8H2,1-3H3
InChIKeyAYGCPYZCVZCKRR-UHFFFAOYSA-N
MW324.78 g/mol
LogP3.29
Rot. Bonds6

About 3-[(2-chloro-4-fluorophenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione

3-[(2-chloro-4-fluorophenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione (PubChem CID 10805943) has the molecular formula C16H18ClFN2O2 and a molecular weight of 324.78 g/mol. Its IUPAC name is 3-[(2-chloro-4-fluorophenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(2-chloro-4-fluorophenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione
PubChem CID10805943
Molecular FormulaC16H18ClFN2O2
Molecular Weight324.78 g/mol
Exact Mass324.10
IUPAC Name3-[(2-chloro-4-fluorophenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione
SMILESCCC(C)(C)Nc1c(NCc2ccc(F)cc2Cl)c(=O)c1=O
InChIInChI=1S/C16H18ClFN2O2/c1-4-16(2,3)20-13-12(14(21)15(13)22)19-8-9-5-6-10(18)7-11(9)17/h5-7,19-20H,4,8H2,1-3H3
InChIKeyAYGCPYZCVZCKRR-UHFFFAOYSA-N
XLogP3.29
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.78
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-fluorophenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(2-chloro-4-fluorophenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione (CID 10805943) is 3-[(2-chloro-4-fluorophenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(2-chloro-4-fluorophenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(2-chloro-4-fluorophenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione is CCC(C)(C)Nc1c(NCc2ccc(F)cc2Cl)c(=O)c1=O.
What is the InChIKey of 3-[(2-chloro-4-fluorophenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is AYGCPYZCVZCKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN2O2/c1-4-16(2,3)20-13-12(14(21)15(13)22)19-8-9-5-6-10(18)7-11(9)17/h5-7,19-20H,4,8H2,1-3H3.
What are the key properties of 3-[(2-chloro-4-fluorophenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione?
3-[(2-chloro-4-fluorophenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 324.78 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-fluorophenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 10805943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).