2-(trifluoromethyl)butanoic acid;hydrochloride

C5H8ClF3O2 — CID 175076034

IUPAC2-(trifluoromethyl)butanoic acid;hydrochloride
SMILESCCC(C(=O)O)C(F)(F)F.Cl
InChIInChI=1S/C5H7F3O2.ClH/c1-2-3(4(9)10)5(6,7)8;/h3H,2H2,1H3,(H,9,10);1H
InChIKeyBUAMZNHWHNDUJI-UHFFFAOYSA-N
MW192.56 g/mol
LogP2.08
Rot. Bonds2

About 2-(trifluoromethyl)butanoic acid;hydrochloride

2-(trifluoromethyl)butanoic acid;hydrochloride (PubChem CID 175076034) has the molecular formula C5H8ClF3O2 and a molecular weight of 192.56 g/mol. Its IUPAC name is 2-(trifluoromethyl)butanoic acid;hydrochloride.

Molecular Properties

Compound Name2-(trifluoromethyl)butanoic acid;hydrochloride
PubChem CID175076034
Molecular FormulaC5H8ClF3O2
Molecular Weight192.56 g/mol
Exact Mass192.02
IUPAC Name2-(trifluoromethyl)butanoic acid;hydrochloride
SMILESCCC(C(=O)O)C(F)(F)F.Cl
InChIInChI=1S/C5H7F3O2.ClH/c1-2-3(4(9)10)5(6,7)8;/h3H,2H2,1H3,(H,9,10);1H
InChIKeyBUAMZNHWHNDUJI-UHFFFAOYSA-N
XLogP2.08
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.56
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-(trifluoromethyl)pentanoic acid
CID 20539748
2-(aminomethyl)-3,3,3-trifluoropropanoic acid;hydrochloride
CID 154825637
2-(trifluoromethyl)butanoyl chloride
CID 87603675
(2R)-2-ethyl-3,3-dimethylbutanoic acid
CID 87414884
4,4-dimethyl-2-(trifluoromethyl)pentanoic acid
CID 58559804
2-(ethoxymethyl)-3,3,3-trifluoropropanoic acid
CID 23113136
3,3,3-trifluoro-2-(sulfanylmethyl)propanoic acid
CID 15311141
2-[(3-ethylpentan-3-ylamino)methyl]-3,3,3-trifluoropropanoic acid
CID 103253838
N,N-dimethyl-2-(trifluoromethyl)butanamide
CID 87943851
3,3,3-trifluoro-2-[(3-methylpentan-2-ylamino)methyl]propanoic acid
CID 103244075
3,3,3-trifluoro-2-(methylsulfinylmethyl)propanoic acid
CID 80997534
(2R)-4-[ethyl(methyl)amino]-2-(trifluoromethyl)butanoic acid
CID 145260133

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)butanoic acid;hydrochloride?
The IUPAC name of 2-(trifluoromethyl)butanoic acid;hydrochloride (CID 175076034) is 2-(trifluoromethyl)butanoic acid;hydrochloride.
What is the SMILES notation for 2-(trifluoromethyl)butanoic acid;hydrochloride?
The canonical SMILES for 2-(trifluoromethyl)butanoic acid;hydrochloride is CCC(C(=O)O)C(F)(F)F.Cl.
What is the InChIKey of 2-(trifluoromethyl)butanoic acid;hydrochloride?
The InChIKey is BUAMZNHWHNDUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3O2.ClH/c1-2-3(4(9)10)5(6,7)8;/h3H,2H2,1H3,(H,9,10);1H.
What are the key properties of 2-(trifluoromethyl)butanoic acid;hydrochloride?
2-(trifluoromethyl)butanoic acid;hydrochloride has a molecular weight of 192.56 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)butanoic acid;hydrochloride is sourced from PubChem (CID 175076034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).