1-[(6,6-difluorocyclohexa-2,4-dien-1-yl)methyl]-5-fluoropyrazole

C10H9F3N2 — CID 174695575

IUPAC1-[(6,6-difluorocyclohexa-2,4-dien-1-yl)methyl]-5-fluoropyrazole
SMILESFc1ccnn1CC1C=CC=CC1(F)F
InChIInChI=1S/C10H9F3N2/c11-9-4-6-14-15(9)7-8-3-1-2-5-10(8,12)13/h1-6,8H,7H2
InChIKeyNZAGTFPETRIERM-UHFFFAOYSA-N
MW214.19 g/mol
LogP2.40
Rot. Bonds2

About 1-[(6,6-difluorocyclohexa-2,4-dien-1-yl)methyl]-5-fluoropyrazole

1-[(6,6-difluorocyclohexa-2,4-dien-1-yl)methyl]-5-fluoropyrazole (PubChem CID 174695575) has the molecular formula C10H9F3N2 and a molecular weight of 214.19 g/mol. Its IUPAC name is 1-[(6,6-difluorocyclohexa-2,4-dien-1-yl)methyl]-5-fluoropyrazole.

Molecular Properties

Compound Name1-[(6,6-difluorocyclohexa-2,4-dien-1-yl)methyl]-5-fluoropyrazole
PubChem CID174695575
Molecular FormulaC10H9F3N2
Molecular Weight214.19 g/mol
Exact Mass214.07
IUPAC Name1-[(6,6-difluorocyclohexa-2,4-dien-1-yl)methyl]-5-fluoropyrazole
SMILESFc1ccnn1CC1C=CC=CC1(F)F
InChIInChI=1S/C10H9F3N2/c11-9-4-6-14-15(9)7-8-3-1-2-5-10(8,12)13/h1-6,8H,7H2
InChIKeyNZAGTFPETRIERM-UHFFFAOYSA-N
XLogP2.40
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.19
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(6,6-difluorocyclohexa-2,4-dien-1-yl)methyl]-5-fluoropyrazole?
The IUPAC name of 1-[(6,6-difluorocyclohexa-2,4-dien-1-yl)methyl]-5-fluoropyrazole (CID 174695575) is 1-[(6,6-difluorocyclohexa-2,4-dien-1-yl)methyl]-5-fluoropyrazole.
What is the SMILES notation for 1-[(6,6-difluorocyclohexa-2,4-dien-1-yl)methyl]-5-fluoropyrazole?
The canonical SMILES for 1-[(6,6-difluorocyclohexa-2,4-dien-1-yl)methyl]-5-fluoropyrazole is Fc1ccnn1CC1C=CC=CC1(F)F.
What is the InChIKey of 1-[(6,6-difluorocyclohexa-2,4-dien-1-yl)methyl]-5-fluoropyrazole?
The InChIKey is NZAGTFPETRIERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2/c11-9-4-6-14-15(9)7-8-3-1-2-5-10(8,12)13/h1-6,8H,7H2.
What are the key properties of 1-[(6,6-difluorocyclohexa-2,4-dien-1-yl)methyl]-5-fluoropyrazole?
1-[(6,6-difluorocyclohexa-2,4-dien-1-yl)methyl]-5-fluoropyrazole has a molecular weight of 214.19 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6,6-difluorocyclohexa-2,4-dien-1-yl)methyl]-5-fluoropyrazole is sourced from PubChem (CID 174695575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).