1-[1-(2,4-dimethylpentyl)pyrrol-3-yl]-2,2,2-trifluoroethanol

C13H20F3NO — CID 114200417

IUPAC1-[1-(2,4-dimethylpentyl)pyrrol-3-yl]-2,2,2-trifluoroethanol
SMILESCC(C)CC(C)Cn1ccc(C(O)C(F)(F)F)c1
InChIInChI=1S/C13H20F3NO/c1-9(2)6-10(3)7-17-5-4-11(8-17)12(18)13(14,15)16/h4-5,8-10,12,18H,6-7H2,1-3H3
InChIKeyBCASLTNHYNWPAW-UHFFFAOYSA-N
MW263.30 g/mol
LogP3.77
Rot. Bonds5

About 1-[1-(2,4-dimethylpentyl)pyrrol-3-yl]-2,2,2-trifluoroethanol

1-[1-(2,4-dimethylpentyl)pyrrol-3-yl]-2,2,2-trifluoroethanol (PubChem CID 114200417) has the molecular formula C13H20F3NO and a molecular weight of 263.30 g/mol. Its IUPAC name is 1-[1-(2,4-dimethylpentyl)pyrrol-3-yl]-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-[1-(2,4-dimethylpentyl)pyrrol-3-yl]-2,2,2-trifluoroethanol
PubChem CID114200417
Molecular FormulaC13H20F3NO
Molecular Weight263.30 g/mol
Exact Mass263.15
IUPAC Name1-[1-(2,4-dimethylpentyl)pyrrol-3-yl]-2,2,2-trifluoroethanol
SMILESCC(C)CC(C)Cn1ccc(C(O)C(F)(F)F)c1
InChIInChI=1S/C13H20F3NO/c1-9(2)6-10(3)7-17-5-4-11(8-17)12(18)13(14,15)16/h4-5,8-10,12,18H,6-7H2,1-3H3
InChIKeyBCASLTNHYNWPAW-UHFFFAOYSA-N
XLogP3.77
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dimethylpentyl)pyrrol-3-yl]-2,2,2-trifluoroethanol?
The IUPAC name of 1-[1-(2,4-dimethylpentyl)pyrrol-3-yl]-2,2,2-trifluoroethanol (CID 114200417) is 1-[1-(2,4-dimethylpentyl)pyrrol-3-yl]-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-[1-(2,4-dimethylpentyl)pyrrol-3-yl]-2,2,2-trifluoroethanol?
The canonical SMILES for 1-[1-(2,4-dimethylpentyl)pyrrol-3-yl]-2,2,2-trifluoroethanol is CC(C)CC(C)Cn1ccc(C(O)C(F)(F)F)c1.
What is the InChIKey of 1-[1-(2,4-dimethylpentyl)pyrrol-3-yl]-2,2,2-trifluoroethanol?
The InChIKey is BCASLTNHYNWPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO/c1-9(2)6-10(3)7-17-5-4-11(8-17)12(18)13(14,15)16/h4-5,8-10,12,18H,6-7H2,1-3H3.
What are the key properties of 1-[1-(2,4-dimethylpentyl)pyrrol-3-yl]-2,2,2-trifluoroethanol?
1-[1-(2,4-dimethylpentyl)pyrrol-3-yl]-2,2,2-trifluoroethanol has a molecular weight of 263.30 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dimethylpentyl)pyrrol-3-yl]-2,2,2-trifluoroethanol is sourced from PubChem (CID 114200417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).