4,4,4-trifluoro-3-imidazol-1-ylbutanoic acid;hydrochloride

C7H8ClF3N2O2 — CID 122156813

IUPAC4,4,4-trifluoro-3-imidazol-1-ylbutanoic acid;hydrochloride
SMILESCl.O=C(O)CC(n1ccnc1)C(F)(F)F
InChIInChI=1S/C7H7F3N2O2.ClH/c8-7(9,10)5(3-6(13)14)12-2-1-11-4-12;/h1-2,4-5H,3H2,(H,13,14);1H
InChIKeyNUBYTVNOOOEZQS-UHFFFAOYSA-N
MW244.60 g/mol
LogP1.88
Rot. Bonds3

About 4,4,4-trifluoro-3-imidazol-1-ylbutanoic acid;hydrochloride

4,4,4-trifluoro-3-imidazol-1-ylbutanoic acid;hydrochloride (PubChem CID 122156813) has the molecular formula C7H8ClF3N2O2 and a molecular weight of 244.60 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-imidazol-1-ylbutanoic acid;hydrochloride.

Molecular Properties

Compound Name4,4,4-trifluoro-3-imidazol-1-ylbutanoic acid;hydrochloride
PubChem CID122156813
Molecular FormulaC7H8ClF3N2O2
Molecular Weight244.60 g/mol
Exact Mass244.02
IUPAC Name4,4,4-trifluoro-3-imidazol-1-ylbutanoic acid;hydrochloride
SMILESCl.O=C(O)CC(n1ccnc1)C(F)(F)F
InChIInChI=1S/C7H7F3N2O2.ClH/c8-7(9,10)5(3-6(13)14)12-2-1-11-4-12;/h1-2,4-5H,3H2,(H,13,14);1H
InChIKeyNUBYTVNOOOEZQS-UHFFFAOYSA-N
XLogP1.88
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.60
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-imidazol-1-ylbutanoic acid
CID 683521
carbonic acid;1-propan-2-ylimidazole
CID 175084414
2-[(2S)-2-imidazol-1-ylpropoxy]acetic acid;hydrochloride
CID 18651594
4,4,4-trifluoro-3-imidazol-1-yl-N-(1-methyl-3,4-dihydro-2H-quinolin-4-yl)butanamide
CID 166250026
2-imidazol-1-ylpropanoic acid
CID 16788764
3-imidazol-1-ylpropanoic acid;hydrate
CID 174578472
4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid
CID 2782190
(3S)-8-imidazol-1-yl-3-methyloctanoic acid;hydrochloride
CID 70550250
4,4-dimethyl-3-pyrazol-1-ylpentanoic acid
CID 166660871
ethane;3-imidazol-1-ylpropanoic acid
CID 169203734
1-(2,2,5-trimethylhexan-3-yl)imidazole
CID 91156028
5-imidazol-1-yl-5-(propanoylamino)pentanoic acid
CID 57228406

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-imidazol-1-ylbutanoic acid;hydrochloride?
The IUPAC name of 4,4,4-trifluoro-3-imidazol-1-ylbutanoic acid;hydrochloride (CID 122156813) is 4,4,4-trifluoro-3-imidazol-1-ylbutanoic acid;hydrochloride.
What is the SMILES notation for 4,4,4-trifluoro-3-imidazol-1-ylbutanoic acid;hydrochloride?
The canonical SMILES for 4,4,4-trifluoro-3-imidazol-1-ylbutanoic acid;hydrochloride is Cl.O=C(O)CC(n1ccnc1)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-imidazol-1-ylbutanoic acid;hydrochloride?
The InChIKey is NUBYTVNOOOEZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O2.ClH/c8-7(9,10)5(3-6(13)14)12-2-1-11-4-12;/h1-2,4-5H,3H2,(H,13,14);1H.
What are the key properties of 4,4,4-trifluoro-3-imidazol-1-ylbutanoic acid;hydrochloride?
4,4,4-trifluoro-3-imidazol-1-ylbutanoic acid;hydrochloride has a molecular weight of 244.60 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-imidazol-1-ylbutanoic acid;hydrochloride is sourced from PubChem (CID 122156813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).