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

C15H16ClFN2O2 — CID 10614931

IUPAC3-(tert-butylamino)-4-[(2-chloro-4-fluorophenyl)methylamino]cyclobut-3-ene-1,2-dione
SMILESCC(C)(C)Nc1c(NCc2ccc(F)cc2Cl)c(=O)c1=O
InChIInChI=1S/C15H16ClFN2O2/c1-15(2,3)19-12-11(13(20)14(12)21)18-7-8-4-5-9(17)6-10(8)16/h4-6,18-19H,7H2,1-3H3
InChIKeySYVPUEMOCXCEPT-UHFFFAOYSA-N
MW310.76 g/mol
LogP2.90
Rot. Bonds4

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

3-(tert-butylamino)-4-[(2-chloro-4-fluorophenyl)methylamino]cyclobut-3-ene-1,2-dione (PubChem CID 10614931) has the molecular formula C15H16ClFN2O2 and a molecular weight of 310.76 g/mol. Its IUPAC name is 3-(tert-butylamino)-4-[(2-chloro-4-fluorophenyl)methylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(tert-butylamino)-4-[(2-chloro-4-fluorophenyl)methylamino]cyclobut-3-ene-1,2-dione
PubChem CID10614931
Molecular FormulaC15H16ClFN2O2
Molecular Weight310.76 g/mol
Exact Mass310.09
IUPAC Name3-(tert-butylamino)-4-[(2-chloro-4-fluorophenyl)methylamino]cyclobut-3-ene-1,2-dione
SMILESCC(C)(C)Nc1c(NCc2ccc(F)cc2Cl)c(=O)c1=O
InChIInChI=1S/C15H16ClFN2O2/c1-15(2,3)19-12-11(13(20)14(12)21)18-7-8-4-5-9(17)6-10(8)16/h4-6,18-19H,7H2,1-3H3
InChIKeySYVPUEMOCXCEPT-UHFFFAOYSA-N
XLogP2.90
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 52.90
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-(tert-butylamino)-4-[(2-chloro-4-fluorophenyl)methylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(tert-butylamino)-4-[(2-chloro-4-fluorophenyl)methylamino]cyclobut-3-ene-1,2-dione (CID 10614931) is 3-(tert-butylamino)-4-[(2-chloro-4-fluorophenyl)methylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(tert-butylamino)-4-[(2-chloro-4-fluorophenyl)methylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(tert-butylamino)-4-[(2-chloro-4-fluorophenyl)methylamino]cyclobut-3-ene-1,2-dione is CC(C)(C)Nc1c(NCc2ccc(F)cc2Cl)c(=O)c1=O.
What is the InChIKey of 3-(tert-butylamino)-4-[(2-chloro-4-fluorophenyl)methylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is SYVPUEMOCXCEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN2O2/c1-15(2,3)19-12-11(13(20)14(12)21)18-7-8-4-5-9(17)6-10(8)16/h4-6,18-19H,7H2,1-3H3.
What are the key properties of 3-(tert-butylamino)-4-[(2-chloro-4-fluorophenyl)methylamino]cyclobut-3-ene-1,2-dione?
3-(tert-butylamino)-4-[(2-chloro-4-fluorophenyl)methylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 310.76 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylamino)-4-[(2-chloro-4-fluorophenyl)methylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 10614931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).