1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2,2,2-trifluoroethanol

C13H20F3NO — CID 3710392

IUPAC1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2,2,2-trifluoroethanol
SMILESCc1cc(C(O)C(F)(F)F)c(C)n1CCC(C)C
InChIInChI=1S/C13H20F3NO/c1-8(2)5-6-17-9(3)7-11(10(17)4)12(18)13(14,15)16/h7-8,12,18H,5-6H2,1-4H3
InChIKeyWSVSIIXHQCSQFY-UHFFFAOYSA-N
MW263.30 g/mol
LogP3.75
Rot. Bonds4

About 1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2,2,2-trifluoroethanol

1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2,2,2-trifluoroethanol (PubChem CID 3710392) has the molecular formula C13H20F3NO and a molecular weight of 263.30 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2,2,2-trifluoroethanol
PubChem CID3710392
Molecular FormulaC13H20F3NO
Molecular Weight263.30 g/mol
Exact Mass263.15
IUPAC Name1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2,2,2-trifluoroethanol
SMILESCc1cc(C(O)C(F)(F)F)c(C)n1CCC(C)C
InChIInChI=1S/C13H20F3NO/c1-8(2)5-6-17-9(3)7-11(10(17)4)12(18)13(14,15)16/h7-8,12,18H,5-6H2,1-4H3
InChIKeyWSVSIIXHQCSQFY-UHFFFAOYSA-N
XLogP3.75
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2,2,2-trifluoroethanol?
The IUPAC name of 1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2,2,2-trifluoroethanol (CID 3710392) is 1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2,2,2-trifluoroethanol?
The canonical SMILES for 1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2,2,2-trifluoroethanol is Cc1cc(C(O)C(F)(F)F)c(C)n1CCC(C)C.
What is the InChIKey of 1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2,2,2-trifluoroethanol?
The InChIKey is WSVSIIXHQCSQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO/c1-8(2)5-6-17-9(3)7-11(10(17)4)12(18)13(14,15)16/h7-8,12,18H,5-6H2,1-4H3.
What are the key properties of 1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2,2,2-trifluoroethanol?
1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2,2,2-trifluoroethanol has a molecular weight of 263.30 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2,2,2-trifluoroethanol is sourced from PubChem (CID 3710392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).