3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione

C15H11ClF2N4O3 — CID 155192123

IUPAC3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
SMILESCNc1c(NCc2ccc(-c3noc(C(F)(F)Cl)n3)cc2)c(=O)c1=O
InChIInChI=1S/C15H11ClF2N4O3/c1-19-9-10(12(24)11(9)23)20-6-7-2-4-8(5-3-7)13-21-14(25-22-13)15(16,17)18/h2-5,19-20H,6H2,1H3
InChIKeyCDULPBAHVRWXNP-UHFFFAOYSA-N
MW368.73 g/mol
LogP2.27
Rot. Bonds6

About 3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione

3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione (PubChem CID 155192123) has the molecular formula C15H11ClF2N4O3 and a molecular weight of 368.73 g/mol. Its IUPAC name is 3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
PubChem CID155192123
Molecular FormulaC15H11ClF2N4O3
Molecular Weight368.73 g/mol
Exact Mass368.05
IUPAC Name3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
SMILESCNc1c(NCc2ccc(-c3noc(C(F)(F)Cl)n3)cc2)c(=O)c1=O
InChIInChI=1S/C15H11ClF2N4O3/c1-19-9-10(12(24)11(9)23)20-6-7-2-4-8(5-3-7)13-21-14(25-22-13)15(16,17)18/h2-5,19-20H,6H2,1H3
InChIKeyCDULPBAHVRWXNP-UHFFFAOYSA-N
XLogP2.27
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.73
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]anilino]-4-[(4-methylphenyl)methylamino]cyclobut-3-ene-1,2-dione
CID 155191837
3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-4-(1,2-oxazol-4-ylamino)cyclobut-3-ene-1,2-dione
CID 155192626
3-[(4-methoxyphenyl)methylamino]-4-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclobut-3-ene-1,2-dione
CID 155708382
3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]-4-(1,2-oxazol-4-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 155708326
3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]-4-(1,2,4-oxadiazol-3-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 155192282
3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione
CID 155191964
N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-methylphosphoryl]methanamine
CID 162734350
N-methyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 71230676
3-(benzylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione;ethane
CID 145166607
1-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(2,6-dichloroanilino)ethanone
CID 155708509
N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylphosphoryl]-3,4-difluoroaniline
CID 162734183
2-methoxy-2-methyl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]propanamide
CID 135281400

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione (CID 155192123) is 3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione is CNc1c(NCc2ccc(-c3noc(C(F)(F)Cl)n3)cc2)c(=O)c1=O.
What is the InChIKey of 3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is CDULPBAHVRWXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF2N4O3/c1-19-9-10(12(24)11(9)23)20-6-7-2-4-8(5-3-7)13-21-14(25-22-13)15(16,17)18/h2-5,19-20H,6H2,1H3.
What are the key properties of 3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione?
3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 368.73 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 155192123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).