3-(2-methyl-1H-imidazol-5-yl)propan-1-ol;2,2,2-trifluoroacetic acid

C9H13F3N2O3 — CID 174876420

IUPAC3-(2-methyl-1H-imidazol-5-yl)propan-1-ol;2,2,2-trifluoroacetic acid
SMILESCc1ncc(CCCO)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H12N2O.C2HF3O2/c1-6-8-5-7(9-6)3-2-4-10;3-2(4,5)1(6)7/h5,10H,2-4H2,1H3,(H,8,9);(H,6,7)
InChIKeyPVNUJIRGXFQKJD-UHFFFAOYSA-N
MW254.21 g/mol
LogP1.28
Rot. Bonds3

About 3-(2-methyl-1H-imidazol-5-yl)propan-1-ol;2,2,2-trifluoroacetic acid

3-(2-methyl-1H-imidazol-5-yl)propan-1-ol;2,2,2-trifluoroacetic acid (PubChem CID 174876420) has the molecular formula C9H13F3N2O3 and a molecular weight of 254.21 g/mol. Its IUPAC name is 3-(2-methyl-1H-imidazol-5-yl)propan-1-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(2-methyl-1H-imidazol-5-yl)propan-1-ol;2,2,2-trifluoroacetic acid
PubChem CID174876420
Molecular FormulaC9H13F3N2O3
Molecular Weight254.21 g/mol
Exact Mass254.09
IUPAC Name3-(2-methyl-1H-imidazol-5-yl)propan-1-ol;2,2,2-trifluoroacetic acid
SMILESCc1ncc(CCCO)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H12N2O.C2HF3O2/c1-6-8-5-7(9-6)3-2-4-10;3-2(4,5)1(6)7/h5,10H,2-4H2,1H3,(H,8,9);(H,6,7)
InChIKeyPVNUJIRGXFQKJD-UHFFFAOYSA-N
XLogP1.28
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1H-imidazol-5-yl)propan-1-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(2-methyl-1H-imidazol-5-yl)propan-1-ol;2,2,2-trifluoroacetic acid (CID 174876420) is 3-(2-methyl-1H-imidazol-5-yl)propan-1-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(2-methyl-1H-imidazol-5-yl)propan-1-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(2-methyl-1H-imidazol-5-yl)propan-1-ol;2,2,2-trifluoroacetic acid is Cc1ncc(CCCO)[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(2-methyl-1H-imidazol-5-yl)propan-1-ol;2,2,2-trifluoroacetic acid?
The InChIKey is PVNUJIRGXFQKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O.C2HF3O2/c1-6-8-5-7(9-6)3-2-4-10;3-2(4,5)1(6)7/h5,10H,2-4H2,1H3,(H,8,9);(H,6,7).
What are the key properties of 3-(2-methyl-1H-imidazol-5-yl)propan-1-ol;2,2,2-trifluoroacetic acid?
3-(2-methyl-1H-imidazol-5-yl)propan-1-ol;2,2,2-trifluoroacetic acid has a molecular weight of 254.21 g/mol, XLogP of 1.28, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1H-imidazol-5-yl)propan-1-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174876420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).