methyl-[4-[[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(2,2,2-trifluoroethyl)azanium tetrafluoroborate

C19H19BF10N2 — CID 139245690

IUPACmethyl-[4-[[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(2,2,2-trifluoroethyl)azanium tetrafluoroborate
SMILESCN(CC(F)(F)F)c1ccc(C=C2C=CC(=[N+](C)CC(F)(F)F)C=C2)cc1.F[B-](F)(F)F
InChIInChI=1S/C19H19F6N2.BF4/c1-26(12-18(20,21)22)16-7-3-14(4-8-16)11-15-5-9-17(10-6-15)27(2)13-19(23,24)25;2-1(3,4)5/h3-11H,12-13H2,1-2H3;/q+1;-1
InChIKeyGJANYNOFRLZGIY-UHFFFAOYSA-N
MW476.17 g/mol
LogP6.14
Rot. Bonds4

About methyl-[4-[[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(2,2,2-trifluoroethyl)azanium tetrafluoroborate

methyl-[4-[[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(2,2,2-trifluoroethyl)azanium tetrafluoroborate (PubChem CID 139245690) has the molecular formula C19H19BF10N2 and a molecular weight of 476.17 g/mol. Its IUPAC name is methyl-[4-[[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(2,2,2-trifluoroethyl)azanium tetrafluoroborate.

Molecular Properties

Compound Namemethyl-[4-[[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(2,2,2-trifluoroethyl)azanium tetrafluoroborate
PubChem CID139245690
Molecular FormulaC19H19BF10N2
Molecular Weight476.17 g/mol
Exact Mass476.15
IUPAC Namemethyl-[4-[[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(2,2,2-trifluoroethyl)azanium tetrafluoroborate
SMILESCN(CC(F)(F)F)c1ccc(C=C2C=CC(=[N+](C)CC(F)(F)F)C=C2)cc1.F[B-](F)(F)F
InChIInChI=1S/C19H19F6N2.BF4/c1-26(12-18(20,21)22)16-7-3-14(4-8-16)11-15-5-9-17(10-6-15)27(2)13-19(23,24)25;2-1(3,4)5/h3-11H,12-13H2,1-2H3;/q+1;-1
InChIKeyGJANYNOFRLZGIY-UHFFFAOYSA-N
XLogP6.14
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.17
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_quin_methide(10)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-N-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 115257725
3,4-difluoro-N-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 115257757
N-methyl-4-[(4-methylphenyl)-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]methyl]-N-(2,2,2-trifluoroethyl)aniline
CID 100990166
N-methyl-N-(2,2,2-trifluoroethyl)pyridin-4-amine
CID 115257828
[4-[[(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]cyclobuten-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 20721960
4-[(1R)-1-aminoethyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 78934960
N-methyl-4-[(propan-2-ylamino)methyl]-N-(2,2,2-trifluoroethyl)aniline
CID 60890448
2-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 81281823
5-[methyl(2,2,2-trifluoroethyl)amino]-1,3-dihydrobenzimidazol-2-one
CID 115257804
4-[methoxy-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]-(3-nitrophenyl)methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 100990186
[10-(4-acetyl-2,6-dimethoxyphenyl)-5-ethenyl-7-[ethyl(methyl)amino]-5-methylbenzo[b][1]benzosilin-3-ylidene]-methyl-(2,2,2-trifluoroethyl)azanium
CID 174148783
3-fluoro-N-methyl-5-nitro-N-(2,2,2-trifluoroethyl)aniline
CID 80753032

Frequently Asked Questions

What is the IUPAC name of methyl-[4-[[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(2,2,2-trifluoroethyl)azanium tetrafluoroborate?
The IUPAC name of methyl-[4-[[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(2,2,2-trifluoroethyl)azanium tetrafluoroborate (CID 139245690) is methyl-[4-[[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(2,2,2-trifluoroethyl)azanium tetrafluoroborate.
What is the SMILES notation for methyl-[4-[[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(2,2,2-trifluoroethyl)azanium tetrafluoroborate?
The canonical SMILES for methyl-[4-[[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(2,2,2-trifluoroethyl)azanium tetrafluoroborate is CN(CC(F)(F)F)c1ccc(C=C2C=CC(=[N+](C)CC(F)(F)F)C=C2)cc1.F[B-](F)(F)F.
What is the InChIKey of methyl-[4-[[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(2,2,2-trifluoroethyl)azanium tetrafluoroborate?
The InChIKey is GJANYNOFRLZGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F6N2.BF4/c1-26(12-18(20,21)22)16-7-3-14(4-8-16)11-15-5-9-17(10-6-15)27(2)13-19(23,24)25;2-1(3,4)5/h3-11H,12-13H2,1-2H3;/q+1;-1.
What are the key properties of methyl-[4-[[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(2,2,2-trifluoroethyl)azanium tetrafluoroborate?
methyl-[4-[[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(2,2,2-trifluoroethyl)azanium tetrafluoroborate has a molecular weight of 476.17 g/mol, XLogP of 6.14, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[4-[[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(2,2,2-trifluoroethyl)azanium tetrafluoroborate is sourced from PubChem (CID 139245690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).