3,3-dimethyl-2-(5,5,5-trifluoropentylcarbamoyl)butanoic acid

C12H20F3NO3 — CID 116537377

IUPAC3,3-dimethyl-2-(5,5,5-trifluoropentylcarbamoyl)butanoic acid
SMILESCC(C)(C)C(C(=O)O)C(=O)NCCCCC(F)(F)F
InChIInChI=1S/C12H20F3NO3/c1-11(2,3)8(10(18)19)9(17)16-7-5-4-6-12(13,14)15/h8H,4-7H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyIIKWERDNXDYDDJ-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.58
Rot. Bonds6

About 3,3-dimethyl-2-(5,5,5-trifluoropentylcarbamoyl)butanoic acid

3,3-dimethyl-2-(5,5,5-trifluoropentylcarbamoyl)butanoic acid (PubChem CID 116537377) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 3,3-dimethyl-2-(5,5,5-trifluoropentylcarbamoyl)butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-(5,5,5-trifluoropentylcarbamoyl)butanoic acid
PubChem CID116537377
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Name3,3-dimethyl-2-(5,5,5-trifluoropentylcarbamoyl)butanoic acid
SMILESCC(C)(C)C(C(=O)O)C(=O)NCCCCC(F)(F)F
InChIInChI=1S/C12H20F3NO3/c1-11(2,3)8(10(18)19)9(17)16-7-5-4-6-12(13,14)15/h8H,4-7H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyIIKWERDNXDYDDJ-UHFFFAOYSA-N
XLogP2.58
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(3-methoxypropylcarbamoyl)-3,3-dimethylbutanoic acid
CID 116536707
2-carbamothioyl-3-methyl-N-(5,5,5-trifluoropentyl)butanamide
CID 115519819
(2R)-3-methyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid
CID 115521453
2-cyano-N-(5,5,5-trifluoropentyl)propanamide
CID 115491644
(2R)-2-amino-3-methyl-N-(4,4,4-trifluorobutyl)butanamide
CID 115519316
2-hydroxy-2-methyl-3-(5,5,5-trifluoropentylamino)propanoic acid
CID 104644905
4-methyl-2-(5,5,5-trifluoropentylcarbamoylamino)pentanoic acid
CID 115521502
3-chloro-2,2-dimethyl-N-(5,5,5-trifluoropentyl)propanamide
CID 115517695
2-amino-3-methyl-N-(5,5,5-trifluoropentyl)pentanamide
CID 113327482
2-tert-butyl-6,6,6-trifluorohexanoic acid
CID 83137658
2-(5,5,5-trifluoropentylcarbamoylamino)acetic acid
CID 115521461
N-(5,5,5-trifluoropentyl)butanamide
CID 115491572

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-(5,5,5-trifluoropentylcarbamoyl)butanoic acid?
The IUPAC name of 3,3-dimethyl-2-(5,5,5-trifluoropentylcarbamoyl)butanoic acid (CID 116537377) is 3,3-dimethyl-2-(5,5,5-trifluoropentylcarbamoyl)butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-(5,5,5-trifluoropentylcarbamoyl)butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-(5,5,5-trifluoropentylcarbamoyl)butanoic acid is CC(C)(C)C(C(=O)O)C(=O)NCCCCC(F)(F)F.
What is the InChIKey of 3,3-dimethyl-2-(5,5,5-trifluoropentylcarbamoyl)butanoic acid?
The InChIKey is IIKWERDNXDYDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO3/c1-11(2,3)8(10(18)19)9(17)16-7-5-4-6-12(13,14)15/h8H,4-7H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 3,3-dimethyl-2-(5,5,5-trifluoropentylcarbamoyl)butanoic acid?
3,3-dimethyl-2-(5,5,5-trifluoropentylcarbamoyl)butanoic acid has a molecular weight of 283.29 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(5,5,5-trifluoropentylcarbamoyl)butanoic acid is sourced from PubChem (CID 116537377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).