4,4,4-trifluoro-3-[pentyl(propan-2-yl)amino]butanoic acid

C12H22F3NO2 — CID 55147866

IUPAC4,4,4-trifluoro-3-[pentyl(propan-2-yl)amino]butanoic acid
SMILESCCCCCN(C(C)C)C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C12H22F3NO2/c1-4-5-6-7-16(9(2)3)10(8-11(17)18)12(13,14)15/h9-10H,4-8H2,1-3H3,(H,17,18)
InChIKeyQZYIGWSPOYCCCD-UHFFFAOYSA-N
MW269.31 g/mol
LogP3.29
Rot. Bonds8

About 4,4,4-trifluoro-3-[pentyl(propan-2-yl)amino]butanoic acid

4,4,4-trifluoro-3-[pentyl(propan-2-yl)amino]butanoic acid (PubChem CID 55147866) has the molecular formula C12H22F3NO2 and a molecular weight of 269.31 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-[pentyl(propan-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-[pentyl(propan-2-yl)amino]butanoic acid
PubChem CID55147866
Molecular FormulaC12H22F3NO2
Molecular Weight269.31 g/mol
Exact Mass269.16
IUPAC Name4,4,4-trifluoro-3-[pentyl(propan-2-yl)amino]butanoic acid
SMILESCCCCCN(C(C)C)C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C12H22F3NO2/c1-4-5-6-7-16(9(2)3)10(8-11(17)18)12(13,14)15/h9-10H,4-8H2,1-3H3,(H,17,18)
InChIKeyQZYIGWSPOYCCCD-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(Pentyl(propan-2-yl)amino)propanoic acid hydrochloride
CID 145913728
3-(1-Piperidinyl)butanoic acid
CID 10512494
2,4,4-Trifluoro-3-(hexylamino)butanoic acid
CID 20479072
3-[(2,3-Dimethylcyclopropyl)-methylamino]-4,4,4-trifluorobutanoic acid
CID 123970249
3-[Methyl(pentan-2-yl)amino]propanoic acid
CID 43572313
3-(Dimethylamino)-4,4,4-trifluorobutanoic acid
CID 46864100
3-[Ethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]butanoic acid
CID 55124058
3-[Butan-2-yl(butyl)amino]-4,4,4-trifluorobutanoic acid
CID 55146327
3-[Bis(2-methylpropyl)amino]-4,4,4-trifluorobutanoic acid
CID 55146717
4,4,4-Trifluoro-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid
CID 55146719
3-(4-Ethylpiperidin-1-yl)-4,4,4-trifluorobutanoic acid
CID 55148445
3-(4,4-Diethylpiperidin-1-yl)-4,4,4-trifluorobutanoic acid
CID 55158920

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-[pentyl(propan-2-yl)amino]butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-[pentyl(propan-2-yl)amino]butanoic acid (CID 55147866) is 4,4,4-trifluoro-3-[pentyl(propan-2-yl)amino]butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-[pentyl(propan-2-yl)amino]butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-[pentyl(propan-2-yl)amino]butanoic acid is CCCCCN(C(C)C)C(CC(=O)O)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-[pentyl(propan-2-yl)amino]butanoic acid?
The InChIKey is QZYIGWSPOYCCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO2/c1-4-5-6-7-16(9(2)3)10(8-11(17)18)12(13,14)15/h9-10H,4-8H2,1-3H3,(H,17,18).
What are the key properties of 4,4,4-trifluoro-3-[pentyl(propan-2-yl)amino]butanoic acid?
4,4,4-trifluoro-3-[pentyl(propan-2-yl)amino]butanoic 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 4,4,4-trifluoro-3-[pentyl(propan-2-yl)amino]butanoic acid is sourced from PubChem (CID 55147866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).