4-[butyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobutanoic acid

C12H20F3NO3 — CID 103497733

IUPAC4-[butyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobutanoic acid
SMILESCCCCN(CC(F)(F)F)C(=O)C(C)C(C)C(=O)O
InChIInChI=1S/C12H20F3NO3/c1-4-5-6-16(7-12(13,14)15)10(17)8(2)9(3)11(18)19/h8-9H,4-7H2,1-3H3,(H,18,19)
InChIKeyWMSMJZQCWSSECD-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.53
Rot. Bonds7

About 4-[butyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobutanoic acid

4-[butyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobutanoic acid (PubChem CID 103497733) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 4-[butyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[butyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobutanoic acid
PubChem CID103497733
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Name4-[butyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobutanoic acid
SMILESCCCCN(CC(F)(F)F)C(=O)C(C)C(C)C(=O)O
InChIInChI=1S/C12H20F3NO3/c1-4-5-6-16(7-12(13,14)15)10(17)8(2)9(3)11(18)19/h8-9H,4-7H2,1-3H3,(H,18,19)
InChIKeyWMSMJZQCWSSECD-UHFFFAOYSA-N
XLogP2.53
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-N-butyl-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
CID 61164133
4-(dipentylamino)-2,3-dimethyl-4-oxobutanoic acid
CID 103497775
(2S)-2-amino-N-butyl-N-(2,2,2-trifluoroethyl)butanamide
CID 79024297
3-amino-N-butyl-2-methyl-3-phenyl-N-(2,2,2-trifluoroethyl)propanamide;hydrochloride
CID 119733462
2-(aminomethyl)-N-butyl-4,4-dimethyl-N-(2,2,2-trifluoroethyl)pentanamide
CID 107471569
(2R)-2-amino-N-butyl-2-phenyl-N-(2,2,2-trifluoroethyl)acetamide
CID 61164511
N-butyl-2-propan-2-yloxy-N-(2,2,2-trifluoroethyl)acetamide
CID 112687242
(2S)-2-amino-N-propyl-N-(2,2,2-trifluoroethyl)propanamide
CID 61146661
N-butyl-2-chloro-N-(2,2,2-trifluoroethyl)acetamide
CID 60809342
3,3-dimethyl-2-[propyl(2,2,2-trifluoroethyl)carbamoyl]butanoic acid
CID 116536982
N-butyl-3,3-dimethyl-N-(2,2,2-trifluoroethyl)butanamide
CID 78866720
2-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120975228

Frequently Asked Questions

What is the IUPAC name of 4-[butyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[butyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobutanoic acid (CID 103497733) is 4-[butyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[butyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[butyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobutanoic acid is CCCCN(CC(F)(F)F)C(=O)C(C)C(C)C(=O)O.
What is the InChIKey of 4-[butyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobutanoic acid?
The InChIKey is WMSMJZQCWSSECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO3/c1-4-5-6-16(7-12(13,14)15)10(17)8(2)9(3)11(18)19/h8-9H,4-7H2,1-3H3,(H,18,19).
What are the key properties of 4-[butyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobutanoic acid?
4-[butyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobutanoic acid has a molecular weight of 283.29 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 103497733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).