1-[[5-fluoro-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole;iridium

C11H7F4IrN2- — CID 59757587

IUPAC1-[[5-fluoro-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole;iridium
SMILESFc1[c-]c(Cn2cccn2)c(C(F)(F)F)cc1.[Ir]
InChIInChI=1S/C11H7F4N2.Ir/c12-9-2-3-10(11(13,14)15)8(6-9)7-17-5-1-4-16-17;/h1-5H,7H2;/q-1;
InChIKeyKQIMKBRAANHUQP-UHFFFAOYSA-N
MW435.40 g/mol
LogP2.89
Rot. Bonds2

About 1-[[5-fluoro-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole;iridium

1-[[5-fluoro-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole;iridium (PubChem CID 59757587) has the molecular formula C11H7F4IrN2- and a molecular weight of 435.40 g/mol. Its IUPAC name is 1-[[5-fluoro-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole;iridium.

Molecular Properties

Compound Name1-[[5-fluoro-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole;iridium
PubChem CID59757587
Molecular FormulaC11H7F4IrN2-
Molecular Weight435.40 g/mol
Exact Mass436.02
IUPAC Name1-[[5-fluoro-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole;iridium
SMILESFc1[c-]c(Cn2cccn2)c(C(F)(F)F)cc1.[Ir]
InChIInChI=1S/C11H7F4N2.Ir/c12-9-2-3-10(11(13,14)15)8(6-9)7-17-5-1-4-16-17;/h1-5H,7H2;/q-1;
InChIKeyKQIMKBRAANHUQP-UHFFFAOYSA-N
XLogP2.89
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.40
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(Z)-[6-(difluoromethylidene)cyclohexa-2,4-dien-1-ylidene]methyl]pyrazole
CID 134963629
Iridium;1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole
CID 21044134
Platinum;1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole
CID 21044135
Iridium;1-[[4-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole
CID 59757592
1-(2,3,4,5,6-Pentafluorocyclohexa-1,5-dien-1-yl)pyrazole
CID 23261566
1-[(2,4-Difluorobenzene-6-id-1-yl)methyl]pyrazole
CID 102405545
1-[[4-Fluoro-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole
CID 102405548
1-[(5-Fluoro-2-methylbenzene-6-id-1-yl)methyl]pyrazole;iridium
CID 58567829
Iridium;1-(1-phenylethenyl)pyrazole
CID 58991680
Chloroplatinum(1+);1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole
CID 59685664
1-[(2,5-Difluorobenzene-6-id-1-yl)methyl]pyrazole;iridium
CID 59757586
1-[(2,4-Difluorobenzene-6-id-1-yl)methyl]pyrazole;iridium
CID 59757600

Frequently Asked Questions

What is the IUPAC name of 1-[[5-fluoro-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole;iridium?
The IUPAC name of 1-[[5-fluoro-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole;iridium (CID 59757587) is 1-[[5-fluoro-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole;iridium.
What is the SMILES notation for 1-[[5-fluoro-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole;iridium?
The canonical SMILES for 1-[[5-fluoro-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole;iridium is Fc1[c-]c(Cn2cccn2)c(C(F)(F)F)cc1.[Ir].
What is the InChIKey of 1-[[5-fluoro-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole;iridium?
The InChIKey is KQIMKBRAANHUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F4N2.Ir/c12-9-2-3-10(11(13,14)15)8(6-9)7-17-5-1-4-16-17;/h1-5H,7H2;/q-1;.
What are the key properties of 1-[[5-fluoro-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole;iridium?
1-[[5-fluoro-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole;iridium has a molecular weight of 435.40 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-fluoro-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole;iridium is sourced from PubChem (CID 59757587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).