4-tert-butyl-3-(difluoromethyl)-5-methyl-2H-pyrrole

C10H15F2N — CID 149211162

IUPAC4-tert-butyl-3-(difluoromethyl)-5-methyl-2H-pyrrole
SMILESCC1=NCC(C(F)F)=C1C(C)(C)C
InChIInChI=1S/C10H15F2N/c1-6-8(10(2,3)4)7(5-13-6)9(11)12/h9H,5H2,1-4H3
InChIKeyXGPLVPJNILQFTN-UHFFFAOYSA-N
MW187.23 g/mol
LogP3.07
Rot. Bonds1

About 4-tert-butyl-3-(difluoromethyl)-5-methyl-2H-pyrrole

4-tert-butyl-3-(difluoromethyl)-5-methyl-2H-pyrrole (PubChem CID 149211162) has the molecular formula C10H15F2N and a molecular weight of 187.23 g/mol. Its IUPAC name is 4-tert-butyl-3-(difluoromethyl)-5-methyl-2H-pyrrole.

Molecular Properties

Compound Name4-tert-butyl-3-(difluoromethyl)-5-methyl-2H-pyrrole
PubChem CID149211162
Molecular FormulaC10H15F2N
Molecular Weight187.23 g/mol
Exact Mass187.12
IUPAC Name4-tert-butyl-3-(difluoromethyl)-5-methyl-2H-pyrrole
SMILESCC1=NCC(C(F)F)=C1C(C)(C)C
InChIInChI=1S/C10H15F2N/c1-6-8(10(2,3)4)7(5-13-6)9(11)12/h9H,5H2,1-4H3
InChIKeyXGPLVPJNILQFTN-UHFFFAOYSA-N
XLogP3.07
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.23
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-propan-2-yl-5-(trifluoromethyl)-2H-pyrrole
CID 118188276
5-methyl-4-propan-2-yl-3-(trifluoromethyl)-2H-pyrrole
CID 118344869
4-tert-butyl-5-methyl-3-(trifluoromethyl)-2H-pyrrole
CID 148731221
5-tert-butyl-4-fluoro-3-methyl-2H-pyrrole
CID 164992568
5-propan-2-yl-4-(trifluoromethyl)-2H-pyrrole
CID 159292529
4-tert-butyl-3,5-dimethyl-2H-pyrrole
CID 58186510
4-tert-butyl-5-methyl-2H-pyrrole
CID 58263540
4-(2,2-dimethylpropyl)-3,5-dimethyl-2H-pyrrole
CID 68011809
4-tert-butyl-5-ethyl-3-methyl-2H-pyrrole
CID 148945852
3,4-ditert-butyl-5-methyl-2H-pyrrole
CID 167549494

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-(difluoromethyl)-5-methyl-2H-pyrrole?
The IUPAC name of 4-tert-butyl-3-(difluoromethyl)-5-methyl-2H-pyrrole (CID 149211162) is 4-tert-butyl-3-(difluoromethyl)-5-methyl-2H-pyrrole.
What is the SMILES notation for 4-tert-butyl-3-(difluoromethyl)-5-methyl-2H-pyrrole?
The canonical SMILES for 4-tert-butyl-3-(difluoromethyl)-5-methyl-2H-pyrrole is CC1=NCC(C(F)F)=C1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-3-(difluoromethyl)-5-methyl-2H-pyrrole?
The InChIKey is XGPLVPJNILQFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F2N/c1-6-8(10(2,3)4)7(5-13-6)9(11)12/h9H,5H2,1-4H3.
What are the key properties of 4-tert-butyl-3-(difluoromethyl)-5-methyl-2H-pyrrole?
4-tert-butyl-3-(difluoromethyl)-5-methyl-2H-pyrrole has a molecular weight of 187.23 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-(difluoromethyl)-5-methyl-2H-pyrrole is sourced from PubChem (CID 149211162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).