3,4-bis[3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dithione

C20H8F12N2S2 — CID 171057092

IUPAC3,4-bis[3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dithione
SMILESFC(F)(F)c1cc(Nc2c(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(=S)c2=S)cc(C(F)(F)F)c1
InChIInChI=1S/C20H8F12N2S2/c21-17(22,23)7-1-8(18(24,25)26)4-11(3-7)33-13-14(16(36)15(13)35)34-12-5-9(19(27,28)29)2-10(6-12)20(30,31)32/h1-6,33-34H
InChIKeyBVKNQDPFNPPQHK-UHFFFAOYSA-N
MW568.41 g/mol
LogP9.58
Rot. Bonds4

About 3,4-bis[3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dithione

3,4-bis[3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dithione (PubChem CID 171057092) has the molecular formula C20H8F12N2S2 and a molecular weight of 568.41 g/mol. Its IUPAC name is 3,4-bis[3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dithione.

Molecular Properties

Compound Name3,4-bis[3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dithione
PubChem CID171057092
Molecular FormulaC20H8F12N2S2
Molecular Weight568.41 g/mol
Exact Mass567.99
IUPAC Name3,4-bis[3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dithione
SMILESFC(F)(F)c1cc(Nc2c(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(=S)c2=S)cc(C(F)(F)F)c1
InChIInChI=1S/C20H8F12N2S2/c21-17(22,23)7-1-8(18(24,25)26)4-11(3-7)33-13-14(16(36)15(13)35)34-12-5-9(19(27,28)29)2-10(6-12)20(30,31)32/h1-6,33-34H
InChIKeyBVKNQDPFNPPQHK-UHFFFAOYSA-N
XLogP9.58
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.41
LogP ≤ 59.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(R)-N-[2-[3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]-2-methylpropane-2-sulfinamide
CID 163198424
N,N'-bis[3,5-bis(trifluoromethyl)phenyl]propane-1,3-diamine
CID 18328560
2-[3,5-bis(trifluoromethyl)anilino]-4-[3,5-bis(trifluoromethyl)phenyl]imino-3-hydroxycyclobut-2-en-1-one
CID 46845354
CID 10890130
CID 10890130
N-[3,5-bis(trifluoromethyl)phenyl]formamide
CID 11322837
3-tert-butyl-N-methyl-5-(trifluoromethyl)aniline
CID 131522513
N-ethenyl-3,5-bis(trifluoromethyl)aniline
CID 163887176
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]-1,2-dihydropyrrol-5-one
CID 139933599
N-cyclopropyl-3,5-bis(trifluoromethyl)aniline
CID 86655697
2,6-difluoro-N-[3-(trifluoromethyl)phenyl]aniline
CID 82536810

Frequently Asked Questions

What is the IUPAC name of 3,4-bis[3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dithione?
The IUPAC name of 3,4-bis[3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dithione (CID 171057092) is 3,4-bis[3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dithione.
What is the SMILES notation for 3,4-bis[3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dithione?
The canonical SMILES for 3,4-bis[3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dithione is FC(F)(F)c1cc(Nc2c(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(=S)c2=S)cc(C(F)(F)F)c1.
What is the InChIKey of 3,4-bis[3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dithione?
The InChIKey is BVKNQDPFNPPQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H8F12N2S2/c21-17(22,23)7-1-8(18(24,25)26)4-11(3-7)33-13-14(16(36)15(13)35)34-12-5-9(19(27,28)29)2-10(6-12)20(30,31)32/h1-6,33-34H.
What are the key properties of 3,4-bis[3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dithione?
3,4-bis[3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dithione has a molecular weight of 568.41 g/mol, XLogP of 9.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dithione is sourced from PubChem (CID 171057092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).