1-tert-butyl-3-(difluoromethyl)-4-fluoropyrazole

C8H11F3N2 — CID 148688487

IUPAC1-tert-butyl-3-(difluoromethyl)-4-fluoropyrazole
SMILESCC(C)(C)n1cc(F)c(C(F)F)n1
InChIInChI=1S/C8H11F3N2/c1-8(2,3)13-4-5(9)6(12-13)7(10)11/h4,7H,1-3H3
InChIKeyNSZDJEDHYHDRAO-UHFFFAOYSA-N
MW192.18 g/mol
LogP2.71
Rot. Bonds1

About 1-tert-butyl-3-(difluoromethyl)-4-fluoropyrazole

1-tert-butyl-3-(difluoromethyl)-4-fluoropyrazole (PubChem CID 148688487) has the molecular formula C8H11F3N2 and a molecular weight of 192.18 g/mol. Its IUPAC name is 1-tert-butyl-3-(difluoromethyl)-4-fluoropyrazole.

Molecular Properties

Compound Name1-tert-butyl-3-(difluoromethyl)-4-fluoropyrazole
PubChem CID148688487
Molecular FormulaC8H11F3N2
Molecular Weight192.18 g/mol
Exact Mass192.09
IUPAC Name1-tert-butyl-3-(difluoromethyl)-4-fluoropyrazole
SMILESCC(C)(C)n1cc(F)c(C(F)F)n1
InChIInChI=1S/C8H11F3N2/c1-8(2,3)13-4-5(9)6(12-13)7(10)11/h4,7H,1-3H3
InChIKeyNSZDJEDHYHDRAO-UHFFFAOYSA-N
XLogP2.71
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.18
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-tert-butyl-4-chloro-3-fluoropyrazole
CID 146378812
5-bromo-1-tert-butyl-3-(difluoromethyl)-4-fluoropyrazole
CID 147011535
1-(difluoromethyl)-4-fluoro-3-propan-2-ylpyrazole
CID 176693215
1-tert-butyl-3-methyl-4-propan-2-ylpyrazole
CID 126758593
6-tert-butyl-2-(difluoromethyl)-3-fluoropyridine
CID 155443837
1-tert-butyl-3-chloro-4-(trifluoromethyl)pyrazole
CID 146378951
1-tert-butyl-3-iodo-4-(iodomethyl)pyrazole
CID 67491776
1-tert-butyl-3-chloro-4-propan-2-ylpyrazole
CID 126758588
(1R)-1-(1-tert-butyl-3-methylpyrazol-4-yl)ethanamine
CID 51893143
1-tert-butyl-3-(2,6-difluorophenyl)pyrazole-4-carboxylic acid
CID 43324405
1-tert-butyl-3-(3,5-difluorophenyl)pyrazol-4-amine
CID 83222745
1-[3-(difluoromethyl)-4-iodopyrazol-1-yl]-2-methylpropan-2-ol
CID 170247527

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(difluoromethyl)-4-fluoropyrazole?
The IUPAC name of 1-tert-butyl-3-(difluoromethyl)-4-fluoropyrazole (CID 148688487) is 1-tert-butyl-3-(difluoromethyl)-4-fluoropyrazole.
What is the SMILES notation for 1-tert-butyl-3-(difluoromethyl)-4-fluoropyrazole?
The canonical SMILES for 1-tert-butyl-3-(difluoromethyl)-4-fluoropyrazole is CC(C)(C)n1cc(F)c(C(F)F)n1.
What is the InChIKey of 1-tert-butyl-3-(difluoromethyl)-4-fluoropyrazole?
The InChIKey is NSZDJEDHYHDRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2/c1-8(2,3)13-4-5(9)6(12-13)7(10)11/h4,7H,1-3H3.
What are the key properties of 1-tert-butyl-3-(difluoromethyl)-4-fluoropyrazole?
1-tert-butyl-3-(difluoromethyl)-4-fluoropyrazole has a molecular weight of 192.18 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(difluoromethyl)-4-fluoropyrazole is sourced from PubChem (CID 148688487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).