2-[3,5-bis(trifluoromethyl)anilino]-4-[3,5-bis(trifluoromethyl)phenyl]imino-3-hydroxycyclobut-2-en-1-one

C20H8F12N2O2 — CID 46845354

IUPAC2-[3,5-bis(trifluoromethyl)anilino]-4-[3,5-bis(trifluoromethyl)phenyl]imino-3-hydroxycyclobut-2-en-1-one
SMILESO=c1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(O)/c1=N/c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H8F12N2O2/c21-17(22,23)7-1-8(18(24,25)26)4-11(3-7)33-13-15(35)14(16(13)36)34-12-5-9(19(27,28)29)2-10(6-12)20(30,31)32/h1-6,33,35H/b34-14-
InChIKeyKCOJSVADLDLRDJ-PBEOLHQGSA-N
MW536.27 g/mol
LogP6.68
Rot. Bonds3

About 2-[3,5-bis(trifluoromethyl)anilino]-4-[3,5-bis(trifluoromethyl)phenyl]imino-3-hydroxycyclobut-2-en-1-one

2-[3,5-bis(trifluoromethyl)anilino]-4-[3,5-bis(trifluoromethyl)phenyl]imino-3-hydroxycyclobut-2-en-1-one (PubChem CID 46845354) has the molecular formula C20H8F12N2O2 and a molecular weight of 536.27 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)anilino]-4-[3,5-bis(trifluoromethyl)phenyl]imino-3-hydroxycyclobut-2-en-1-one.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)anilino]-4-[3,5-bis(trifluoromethyl)phenyl]imino-3-hydroxycyclobut-2-en-1-one
PubChem CID46845354
Molecular FormulaC20H8F12N2O2
Molecular Weight536.27 g/mol
Exact Mass536.04
IUPAC Name2-[3,5-bis(trifluoromethyl)anilino]-4-[3,5-bis(trifluoromethyl)phenyl]imino-3-hydroxycyclobut-2-en-1-one
SMILESO=c1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(O)/c1=N/c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H8F12N2O2/c21-17(22,23)7-1-8(18(24,25)26)4-11(3-7)33-13-15(35)14(16(13)36)34-12-5-9(19(27,28)29)2-10(6-12)20(30,31)32/h1-6,33,35H/b34-14-
InChIKeyKCOJSVADLDLRDJ-PBEOLHQGSA-N
XLogP6.68
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.27
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CID 171057077
CID 171057077
3,4-bis[3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dithione
CID 171057092
(R)-N-[2-[3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]-2-methylpropane-2-sulfinamide
CID 163198424
CID 171057101
CID 171057101
N-bis[3,5-bis(trifluoromethyl)anilino]phosphoryl-3,5-bis(trifluoromethyl)aniline
CID 102421192
N-[[3,5-bis(trifluoromethyl)anilino]-dimethylsilyl]-3,5-bis(trifluoromethyl)aniline
CID 18328539
3-[3,5-bis(trifluoromethyl)anilino]-4-[[(1S,2S)-2-piperidin-1-ylcyclohexyl]amino]cyclobut-3-ene-1,2-dione
CID 66559351
3-[3,5-bis(trifluoromethyl)anilino]-1,2-dihydropyrrol-5-one
CID 139933599
2-[3,5-bis(fluoromethyl)anilino]-10-[3,5-bis(trifluoromethyl)phenyl]imino-3-bromo-14-hydroxy-9-methyl-12-methylidene-6,13-dioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),8,11(15)-pentaene-5,7-dione
CID 136983670
3-[3,5-bis(trifluoromethyl)anilino]-4-[(1S,2R)-2-(dimethylamino)cyclohexyl]cyclobut-3-ene-1,2-dione
CID 132527776
N-[3,5-bis(trifluoromethyl)phenyl]formamide
CID 11322837
N-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-3-methylbenzamide
CID 57459273

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)anilino]-4-[3,5-bis(trifluoromethyl)phenyl]imino-3-hydroxycyclobut-2-en-1-one?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)anilino]-4-[3,5-bis(trifluoromethyl)phenyl]imino-3-hydroxycyclobut-2-en-1-one (CID 46845354) is 2-[3,5-bis(trifluoromethyl)anilino]-4-[3,5-bis(trifluoromethyl)phenyl]imino-3-hydroxycyclobut-2-en-1-one.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)anilino]-4-[3,5-bis(trifluoromethyl)phenyl]imino-3-hydroxycyclobut-2-en-1-one?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)anilino]-4-[3,5-bis(trifluoromethyl)phenyl]imino-3-hydroxycyclobut-2-en-1-one is O=c1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(O)/c1=N/c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)anilino]-4-[3,5-bis(trifluoromethyl)phenyl]imino-3-hydroxycyclobut-2-en-1-one?
The InChIKey is KCOJSVADLDLRDJ-PBEOLHQGSA-N. The full InChI is InChI=1S/C20H8F12N2O2/c21-17(22,23)7-1-8(18(24,25)26)4-11(3-7)33-13-15(35)14(16(13)36)34-12-5-9(19(27,28)29)2-10(6-12)20(30,31)32/h1-6,33,35H/b34-14-.
What are the key properties of 2-[3,5-bis(trifluoromethyl)anilino]-4-[3,5-bis(trifluoromethyl)phenyl]imino-3-hydroxycyclobut-2-en-1-one?
2-[3,5-bis(trifluoromethyl)anilino]-4-[3,5-bis(trifluoromethyl)phenyl]imino-3-hydroxycyclobut-2-en-1-one has a molecular weight of 536.27 g/mol, XLogP of 6.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)anilino]-4-[3,5-bis(trifluoromethyl)phenyl]imino-3-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 46845354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).