6-imino-N,N-dimethyl-9-(2,3,4,5,6-pentafluorophenyl)xanthen-3-amine

C21H13F5N2O — CID 89416018

IUPAC6-imino-N,N-dimethyl-9-(2,3,4,5,6-pentafluorophenyl)xanthen-3-amine
SMILES[H]/N=c1/ccc2c(-c3c(F)c(F)c(F)c(F)c3F)c3ccc(N(C)C)cc3oc-2c1
InChIInChI=1S/C21H13F5N2O/c1-28(2)10-4-6-12-14(8-10)29-13-7-9(27)3-5-11(13)15(12)16-17(22)19(24)21(26)20(25)18(16)23/h3-8,27H,1-2H3/b27-9-
InChIKeySCYWTCYBQGXQDW-WPDGFUPNSA-N
MW404.34 g/mol
LogP5.45
Rot. Bonds2

About 6-imino-N,N-dimethyl-9-(2,3,4,5,6-pentafluorophenyl)xanthen-3-amine

6-imino-N,N-dimethyl-9-(2,3,4,5,6-pentafluorophenyl)xanthen-3-amine (PubChem CID 89416018) has the molecular formula C21H13F5N2O and a molecular weight of 404.34 g/mol. Its IUPAC name is 6-imino-N,N-dimethyl-9-(2,3,4,5,6-pentafluorophenyl)xanthen-3-amine.

Molecular Properties

Compound Name6-imino-N,N-dimethyl-9-(2,3,4,5,6-pentafluorophenyl)xanthen-3-amine
PubChem CID89416018
Molecular FormulaC21H13F5N2O
Molecular Weight404.34 g/mol
Exact Mass404.09
IUPAC Name6-imino-N,N-dimethyl-9-(2,3,4,5,6-pentafluorophenyl)xanthen-3-amine
SMILES[H]/N=c1/ccc2c(-c3c(F)c(F)c(F)c(F)c3F)c3ccc(N(C)C)cc3oc-2c1
InChIInChI=1S/C21H13F5N2O/c1-28(2)10-4-6-12-14(8-10)29-13-7-9(27)3-5-11(13)15(12)16-17(22)19(24)21(26)20(25)18(16)23/h3-8,27H,1-2H3/b27-9-
InChIKeySCYWTCYBQGXQDW-WPDGFUPNSA-N
XLogP5.45
TPSA40.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.34
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 6-imino-N,N-dimethyl-9-(2,3,4,5,6-pentafluorophenyl)xanthen-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-imino-9-(4-methoxy-3,5-dimethylphenyl)-N,N-dimethylxanthen-3-amine
CID 23872682
9-(3,4-dimethoxyphenyl)-6-imino-N,N-dimethylxanthen-3-amine
CID 23845251
N,N-dibutyl-9-(4-fluorophenyl)-6-iminoxanthen-3-amine
CID 23758759
[6-(diethylamino)-9-(2,3,4,5,6-pentafluorophenyl)xanthen-3-ylidene]-dimethylazanium
CID 89232577
9-(4-fluoro-3-methylphenyl)-6-iminoxanthen-3-amine
CID 23757997
N'-ethyl-N'-[6-imino-9-(3-methoxyphenyl)xanthen-3-yl]-N,N-dimethylpropane-1,3-diamine
CID 23787787
N,N-dibutyl-6-imino-9-[3-(piperidin-1-ylmethyl)phenyl]xanthen-3-amine
CID 23758736
9-(1,3-benzodioxol-5-yl)-6-iminoxanthen-3-amine
CID 23758006
[9-[4-(chloromethyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium bromide
CID 45267002
N'-ethyl-N'-[6-imino-9-[3-(morpholin-4-ylmethyl)phenyl]xanthen-3-yl]-N,N-dimethylpropane-1,3-diamine
CID 23787805
[6-(dimethylamino)-9-(2,5-dimethylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 59821373
CID 59839451
CID 59839451

Frequently Asked Questions

What is the IUPAC name of 6-imino-N,N-dimethyl-9-(2,3,4,5,6-pentafluorophenyl)xanthen-3-amine?
The IUPAC name of 6-imino-N,N-dimethyl-9-(2,3,4,5,6-pentafluorophenyl)xanthen-3-amine (CID 89416018) is 6-imino-N,N-dimethyl-9-(2,3,4,5,6-pentafluorophenyl)xanthen-3-amine.
What is the SMILES notation for 6-imino-N,N-dimethyl-9-(2,3,4,5,6-pentafluorophenyl)xanthen-3-amine?
The canonical SMILES for 6-imino-N,N-dimethyl-9-(2,3,4,5,6-pentafluorophenyl)xanthen-3-amine is [H]/N=c1/ccc2c(-c3c(F)c(F)c(F)c(F)c3F)c3ccc(N(C)C)cc3oc-2c1.
What is the InChIKey of 6-imino-N,N-dimethyl-9-(2,3,4,5,6-pentafluorophenyl)xanthen-3-amine?
The InChIKey is SCYWTCYBQGXQDW-WPDGFUPNSA-N. The full InChI is InChI=1S/C21H13F5N2O/c1-28(2)10-4-6-12-14(8-10)29-13-7-9(27)3-5-11(13)15(12)16-17(22)19(24)21(26)20(25)18(16)23/h3-8,27H,1-2H3/b27-9-.
What are the key properties of 6-imino-N,N-dimethyl-9-(2,3,4,5,6-pentafluorophenyl)xanthen-3-amine?
6-imino-N,N-dimethyl-9-(2,3,4,5,6-pentafluorophenyl)xanthen-3-amine has a molecular weight of 404.34 g/mol, XLogP of 5.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-N,N-dimethyl-9-(2,3,4,5,6-pentafluorophenyl)xanthen-3-amine is sourced from PubChem (CID 89416018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).