1-[[4-fluoro-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole

C11H7F4N2- — CID 102405548

IUPAC1-[[4-fluoro-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole
SMILESFc1c[c-]c(Cn2cccn2)c(C(F)(F)F)c1
InChIInChI=1S/C11H7F4N2/c12-9-3-2-8(7-17-5-1-4-16-17)10(6-9)11(13,14)15/h1,3-6H,7H2/q-1
InChIKeyDNIVTMFLNOZSCM-UHFFFAOYSA-N
MW243.18 g/mol
LogP2.89
Rot. Bonds2

About 1-[[4-fluoro-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole

1-[[4-fluoro-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole (PubChem CID 102405548) has the molecular formula C11H7F4N2- and a molecular weight of 243.18 g/mol. Its IUPAC name is 1-[[4-fluoro-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole.

Molecular Properties

Compound Name1-[[4-fluoro-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole
PubChem CID102405548
Molecular FormulaC11H7F4N2-
Molecular Weight243.18 g/mol
Exact Mass243.06
IUPAC Name1-[[4-fluoro-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole
SMILESFc1c[c-]c(Cn2cccn2)c(C(F)(F)F)c1
InChIInChI=1S/C11H7F4N2/c12-9-3-2-8(7-17-5-1-4-16-17)10(6-9)11(13,14)15/h1,3-6H,7H2/q-1
InChIKeyDNIVTMFLNOZSCM-UHFFFAOYSA-N
XLogP2.89
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
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-(2,2,2-trifluoroethyl)-1H-pyrazole
CID 22747510
1-(difluoromethyl)-1H-pyrazole
CID 5253348
1-(2,2-difluoroethyl)-1H-pyrazole
CID 25247479
Tetrafluoroethyl 1h pyrazol
CID 67379177
1-[(Z)-[6-(difluoromethylidene)cyclohexa-2,4-dien-1-ylidene]methyl]pyrazole
CID 134963629
1-(4,4-Difluoro-3-methylbut-3-enyl)pyrazole
CID 155933446
1-[1,1,1,4,4,5,5,5-Octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]pyrazole
CID 15321651
Iridium;1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole
CID 21044134
Platinum;1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole
CID 21044135
1-(2,4-Difluorobenzene-6-id-1-yl)pyrazole
CID 59360766
1-[[5-Fluoro-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole;iridium
CID 59757587
Iridium;1-[[4-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole
CID 59757592

Frequently Asked Questions

What is the IUPAC name of 1-[[4-fluoro-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole?
The IUPAC name of 1-[[4-fluoro-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole (CID 102405548) is 1-[[4-fluoro-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole.
What is the SMILES notation for 1-[[4-fluoro-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole?
The canonical SMILES for 1-[[4-fluoro-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole is Fc1c[c-]c(Cn2cccn2)c(C(F)(F)F)c1.
What is the InChIKey of 1-[[4-fluoro-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole?
The InChIKey is DNIVTMFLNOZSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F4N2/c12-9-3-2-8(7-17-5-1-4-16-17)10(6-9)11(13,14)15/h1,3-6H,7H2/q-1.
What are the key properties of 1-[[4-fluoro-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole?
1-[[4-fluoro-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole has a molecular weight of 243.18 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-[[4-fluoro-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole is sourced from PubChem (CID 102405548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).