3-[butan-2-yl(butyl)amino]-4,4,4-trifluorobutanoic acid

C12H22F3NO2 — CID 55146327

IUPAC3-[butan-2-yl(butyl)amino]-4,4,4-trifluorobutanoic acid
SMILESCCCCN(C(C)CC)C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C12H22F3NO2/c1-4-6-7-16(9(3)5-2)10(8-11(17)18)12(13,14)15/h9-10H,4-8H2,1-3H3,(H,17,18)
InChIKeyMDIYBUICVLXJAP-UHFFFAOYSA-N
MW269.31 g/mol
LogP3.29
Rot. Bonds8

About 3-[butan-2-yl(butyl)amino]-4,4,4-trifluorobutanoic acid

3-[butan-2-yl(butyl)amino]-4,4,4-trifluorobutanoic acid (PubChem CID 55146327) has the molecular formula C12H22F3NO2 and a molecular weight of 269.31 g/mol. Its IUPAC name is 3-[butan-2-yl(butyl)amino]-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-[butan-2-yl(butyl)amino]-4,4,4-trifluorobutanoic acid
PubChem CID55146327
Molecular FormulaC12H22F3NO2
Molecular Weight269.31 g/mol
Exact Mass269.16
IUPAC Name3-[butan-2-yl(butyl)amino]-4,4,4-trifluorobutanoic acid
SMILESCCCCN(C(C)CC)C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C12H22F3NO2/c1-4-6-7-16(9(3)5-2)10(8-11(17)18)12(13,14)15/h9-10H,4-8H2,1-3H3,(H,17,18)
InChIKeyMDIYBUICVLXJAP-UHFFFAOYSA-N
XLogP3.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4,4,4-trifluoro-3-[methyl(2-methylbutyl)amino]butanoic acid
CID 63067747
1-[butyl(1-hydroxyethyl)amino]ethanol;carbonic acid
CID 173031520
4,4,4-trifluoro-3-[methyl(2-propan-2-yloxyethyl)amino]butanoic acid
CID 81067677
3-[diethylcarbamoyl(methyl)amino]-4,4,4-trifluorobutanoic acid
CID 167791495
5-[butan-2-yl(butyl)amino]-5-oxopentanoic acid
CID 60662142
3-[acetyl(butyl)amino]pentanoic acid
CID 87789164
3-[methyl(pentyl)amino]butanoic acid
CID 43537465
3-[di(icosyl)amino]butanoic acid
CID 101313989
3-(dioctylamino)butanoic acid
CID 101313450
4,4,4-trifluoro-3-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid
CID 63067096
3-(2-butoxyethoxy)-4,4,4-trifluorobutanoic acid
CID 63072935
2-[(4-amino-1,1,1-trifluorobutan-2-yl)-butylamino]acetamide
CID 55002752

Frequently Asked Questions

What is the IUPAC name of 3-[butan-2-yl(butyl)amino]-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-[butan-2-yl(butyl)amino]-4,4,4-trifluorobutanoic acid (CID 55146327) is 3-[butan-2-yl(butyl)amino]-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-[butan-2-yl(butyl)amino]-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-[butan-2-yl(butyl)amino]-4,4,4-trifluorobutanoic acid is CCCCN(C(C)CC)C(CC(=O)O)C(F)(F)F.
What is the InChIKey of 3-[butan-2-yl(butyl)amino]-4,4,4-trifluorobutanoic acid?
The InChIKey is MDIYBUICVLXJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO2/c1-4-6-7-16(9(3)5-2)10(8-11(17)18)12(13,14)15/h9-10H,4-8H2,1-3H3,(H,17,18).
What are the key properties of 3-[butan-2-yl(butyl)amino]-4,4,4-trifluorobutanoic acid?
3-[butan-2-yl(butyl)amino]-4,4,4-trifluorobutanoic acid has a molecular weight of 269.31 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butan-2-yl(butyl)amino]-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 55146327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).