2,5-bis[[3,5-bis(trifluoromethyl)phenyl]methylamino]cyclohexa-2,5-diene-1,4-dione

C24H14F12N2O2 — CID 130476118

IUPAC2,5-bis[[3,5-bis(trifluoromethyl)phenyl]methylamino]cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)C=C1NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H14F12N2O2/c25-21(26,27)13-1-11(2-14(5-13)22(28,29)30)9-37-17-7-20(40)18(8-19(17)39)38-10-12-3-15(23(31,32)33)6-16(4-12)24(34,35)36/h1-8,37-38H,9-10H2
InChIKeyUWGPLBZPXNYSCT-UHFFFAOYSA-N
MW590.36 g/mol
LogP6.56
Rot. Bonds6

About 2,5-bis[[3,5-bis(trifluoromethyl)phenyl]methylamino]cyclohexa-2,5-diene-1,4-dione

2,5-bis[[3,5-bis(trifluoromethyl)phenyl]methylamino]cyclohexa-2,5-diene-1,4-dione (PubChem CID 130476118) has the molecular formula C24H14F12N2O2 and a molecular weight of 590.36 g/mol. Its IUPAC name is 2,5-bis[[3,5-bis(trifluoromethyl)phenyl]methylamino]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-bis[[3,5-bis(trifluoromethyl)phenyl]methylamino]cyclohexa-2,5-diene-1,4-dione
PubChem CID130476118
Molecular FormulaC24H14F12N2O2
Molecular Weight590.36 g/mol
Exact Mass590.09
IUPAC Name2,5-bis[[3,5-bis(trifluoromethyl)phenyl]methylamino]cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)C=C1NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H14F12N2O2/c25-21(26,27)13-1-11(2-14(5-13)22(28,29)30)9-37-17-7-20(40)18(8-19(17)39)38-10-12-3-15(23(31,32)33)6-16(4-12)24(34,35)36/h1-8,37-38H,9-10H2
InChIKeyUWGPLBZPXNYSCT-UHFFFAOYSA-N
XLogP6.56
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.36
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

2-N,4-N,6-N-tris[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine
CID 162538922
3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-methoxycyclobut-3-ene-1,2-dione
CID 102337149
4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]benzoic acid
CID 175134386
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-phenylmethanamine
CID 42776865
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-ethyltriazol-4-amine
CID 167943879
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
CID 153344454
3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 18426652
1-[3-[difluoro(phosphanyl)methyl]-5-(trifluoromethyl)phenyl]-N-methylmethanamine
CID 142152838
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,3,4,5,6-pentafluorobenzenesulfonamide
CID 3862785
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-cyanoacetamide
CID 87974393
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methoxyurea
CID 166182708
N'-[[3,5-bis(trifluoromethyl)phenyl]methyl]butanediamide
CID 143135379

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[[3,5-bis(trifluoromethyl)phenyl]methylamino]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-bis[[3,5-bis(trifluoromethyl)phenyl]methylamino]cyclohexa-2,5-diene-1,4-dione (CID 130476118) is 2,5-bis[[3,5-bis(trifluoromethyl)phenyl]methylamino]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-bis[[3,5-bis(trifluoromethyl)phenyl]methylamino]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-bis[[3,5-bis(trifluoromethyl)phenyl]methylamino]cyclohexa-2,5-diene-1,4-dione is O=C1C=C(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)C=C1NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2,5-bis[[3,5-bis(trifluoromethyl)phenyl]methylamino]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is UWGPLBZPXNYSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F12N2O2/c25-21(26,27)13-1-11(2-14(5-13)22(28,29)30)9-37-17-7-20(40)18(8-19(17)39)38-10-12-3-15(23(31,32)33)6-16(4-12)24(34,35)36/h1-8,37-38H,9-10H2.
What are the key properties of 2,5-bis[[3,5-bis(trifluoromethyl)phenyl]methylamino]cyclohexa-2,5-diene-1,4-dione?
2,5-bis[[3,5-bis(trifluoromethyl)phenyl]methylamino]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 590.36 g/mol, XLogP of 6.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[[3,5-bis(trifluoromethyl)phenyl]methylamino]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 130476118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).