4,4,4-trifluoro-3-(3-methylpentylamino)butanoic acid

C10H18F3NO2 — CID 143432513

IUPAC4,4,4-trifluoro-3-(3-methylpentylamino)butanoic acid
SMILESCCC(C)CCNC(CC(=O)O)C(F)(F)F
InChIInChI=1S/C10H18F3NO2/c1-3-7(2)4-5-14-8(6-9(15)16)10(11,12)13/h7-8,14H,3-6H2,1-2H3,(H,15,16)
InChIKeyQGIMULCREZIFRY-UHFFFAOYSA-N
MW241.25 g/mol
LogP2.42
Rot. Bonds7

About 4,4,4-trifluoro-3-(3-methylpentylamino)butanoic acid

4,4,4-trifluoro-3-(3-methylpentylamino)butanoic acid (PubChem CID 143432513) has the molecular formula C10H18F3NO2 and a molecular weight of 241.25 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(3-methylpentylamino)butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(3-methylpentylamino)butanoic acid
PubChem CID143432513
Molecular FormulaC10H18F3NO2
Molecular Weight241.25 g/mol
Exact Mass241.13
IUPAC Name4,4,4-trifluoro-3-(3-methylpentylamino)butanoic acid
SMILESCCC(C)CCNC(CC(=O)O)C(F)(F)F
InChIInChI=1S/C10H18F3NO2/c1-3-7(2)4-5-14-8(6-9(15)16)10(11,12)13/h7-8,14H,3-6H2,1-2H3,(H,15,16)
InChIKeyQGIMULCREZIFRY-UHFFFAOYSA-N
XLogP2.42
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(3-methylpentylamino)butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-(3-methylpentylamino)butanoic acid (CID 143432513) is 4,4,4-trifluoro-3-(3-methylpentylamino)butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-(3-methylpentylamino)butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-(3-methylpentylamino)butanoic acid is CCC(C)CCNC(CC(=O)O)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-(3-methylpentylamino)butanoic acid?
The InChIKey is QGIMULCREZIFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO2/c1-3-7(2)4-5-14-8(6-9(15)16)10(11,12)13/h7-8,14H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 4,4,4-trifluoro-3-(3-methylpentylamino)butanoic acid?
4,4,4-trifluoro-3-(3-methylpentylamino)butanoic acid has a molecular weight of 241.25 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(3-methylpentylamino)butanoic acid is sourced from PubChem (CID 143432513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).