2-[1-propan-2-yl-4-(trifluoromethyl)pyrrol-3-yl]acetic acid

C10H12F3NO2 — CID 162545195

IUPAC2-[1-propan-2-yl-4-(trifluoromethyl)pyrrol-3-yl]acetic acid
SMILESCC(C)n1cc(CC(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C10H12F3NO2/c1-6(2)14-4-7(3-9(15)16)8(5-14)10(11,12)13/h4-6H,3H2,1-2H3,(H,15,16)
InChIKeySBLIPWXLGHWMLS-UHFFFAOYSA-N
MW235.20 g/mol
LogP2.71
Rot. Bonds3

About 2-[1-propan-2-yl-4-(trifluoromethyl)pyrrol-3-yl]acetic acid

2-[1-propan-2-yl-4-(trifluoromethyl)pyrrol-3-yl]acetic acid (PubChem CID 162545195) has the molecular formula C10H12F3NO2 and a molecular weight of 235.20 g/mol. Its IUPAC name is 2-[1-propan-2-yl-4-(trifluoromethyl)pyrrol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-propan-2-yl-4-(trifluoromethyl)pyrrol-3-yl]acetic acid
PubChem CID162545195
Molecular FormulaC10H12F3NO2
Molecular Weight235.20 g/mol
Exact Mass235.08
IUPAC Name2-[1-propan-2-yl-4-(trifluoromethyl)pyrrol-3-yl]acetic acid
SMILESCC(C)n1cc(CC(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C10H12F3NO2/c1-6(2)14-4-7(3-9(15)16)8(5-14)10(11,12)13/h4-6H,3H2,1-2H3,(H,15,16)
InChIKeySBLIPWXLGHWMLS-UHFFFAOYSA-N
XLogP2.71
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-propan-2-yl-4-(trifluoromethyl)pyrrol-3-yl]acetic acid?
The IUPAC name of 2-[1-propan-2-yl-4-(trifluoromethyl)pyrrol-3-yl]acetic acid (CID 162545195) is 2-[1-propan-2-yl-4-(trifluoromethyl)pyrrol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-propan-2-yl-4-(trifluoromethyl)pyrrol-3-yl]acetic acid?
The canonical SMILES for 2-[1-propan-2-yl-4-(trifluoromethyl)pyrrol-3-yl]acetic acid is CC(C)n1cc(CC(=O)O)c(C(F)(F)F)c1.
What is the InChIKey of 2-[1-propan-2-yl-4-(trifluoromethyl)pyrrol-3-yl]acetic acid?
The InChIKey is SBLIPWXLGHWMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO2/c1-6(2)14-4-7(3-9(15)16)8(5-14)10(11,12)13/h4-6H,3H2,1-2H3,(H,15,16).
What are the key properties of 2-[1-propan-2-yl-4-(trifluoromethyl)pyrrol-3-yl]acetic acid?
2-[1-propan-2-yl-4-(trifluoromethyl)pyrrol-3-yl]acetic acid has a molecular weight of 235.20 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-propan-2-yl-4-(trifluoromethyl)pyrrol-3-yl]acetic acid is sourced from PubChem (CID 162545195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).