2-methyl-2-(propylamino)-4-(3,3,3-trifluoropropoxy)pentanoic acid

C12H22F3NO3 — CID 82959471

IUPAC2-methyl-2-(propylamino)-4-(3,3,3-trifluoropropoxy)pentanoic acid
SMILESCCCNC(C)(CC(C)OCCC(F)(F)F)C(=O)O
InChIInChI=1S/C12H22F3NO3/c1-4-6-16-11(3,10(17)18)8-9(2)19-7-5-12(13,14)15/h9,16H,4-8H2,1-3H3,(H,17,18)
InChIKeyLBRFWMJRBMGBLO-UHFFFAOYSA-N
MW285.31 g/mol
LogP2.58
Rot. Bonds9

About 2-methyl-2-(propylamino)-4-(3,3,3-trifluoropropoxy)pentanoic acid

2-methyl-2-(propylamino)-4-(3,3,3-trifluoropropoxy)pentanoic acid (PubChem CID 82959471) has the molecular formula C12H22F3NO3 and a molecular weight of 285.31 g/mol. Its IUPAC name is 2-methyl-2-(propylamino)-4-(3,3,3-trifluoropropoxy)pentanoic acid.

Molecular Properties

Compound Name2-methyl-2-(propylamino)-4-(3,3,3-trifluoropropoxy)pentanoic acid
PubChem CID82959471
Molecular FormulaC12H22F3NO3
Molecular Weight285.31 g/mol
Exact Mass285.16
IUPAC Name2-methyl-2-(propylamino)-4-(3,3,3-trifluoropropoxy)pentanoic acid
SMILESCCCNC(C)(CC(C)OCCC(F)(F)F)C(=O)O
InChIInChI=1S/C12H22F3NO3/c1-4-6-16-11(3,10(17)18)8-9(2)19-7-5-12(13,14)15/h9,16H,4-8H2,1-3H3,(H,17,18)
InChIKeyLBRFWMJRBMGBLO-UHFFFAOYSA-N
XLogP2.58
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(ethylamino)-2-methyl-4-(3,3,3-trifluoropropoxy)pentanoic acid
CID 82958128
ethyl 2-methyl-2-(propylamino)-4-(3,3,3-trifluoropropoxy)pentanoate
CID 82962855
2-methyl-4-(2-propoxyethoxy)-2-(propylamino)pentanoic acid
CID 64720042
4-(2-cyclobutylethoxy)-2-methyl-2-(propylamino)pentanoic acid
CID 106204642
2-(cyclopropylamino)-2-methyl-4-(3,3,3-trifluoropropoxy)pentanoic acid
CID 82956944
4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-methyl-2-(propylamino)butanoic acid
CID 102722825
2-methyl-4-(2-methylbutan-2-yloxy)-2-(propylamino)pentanoic acid
CID 64708806
4-butoxy-2-(ethylamino)-2-methylpentanoic acid
CID 64706482
4-(3-methoxy-3-methylbutoxy)-2-methyl-2-(propylamino)pentanamide
CID 106666691
methyl 2-methyl-4-(2-propan-2-yloxyethoxy)-2-(propylamino)pentanoate
CID 64705937
2-methyl-2-(propylamino)-6-(4,4,4-trifluorobutoxy)hexanoic acid
CID 82783635
4-[ethyl(methyl)amino]-2-methyl-2-(propylamino)pentanoic acid
CID 64727424

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(propylamino)-4-(3,3,3-trifluoropropoxy)pentanoic acid?
The IUPAC name of 2-methyl-2-(propylamino)-4-(3,3,3-trifluoropropoxy)pentanoic acid (CID 82959471) is 2-methyl-2-(propylamino)-4-(3,3,3-trifluoropropoxy)pentanoic acid.
What is the SMILES notation for 2-methyl-2-(propylamino)-4-(3,3,3-trifluoropropoxy)pentanoic acid?
The canonical SMILES for 2-methyl-2-(propylamino)-4-(3,3,3-trifluoropropoxy)pentanoic acid is CCCNC(C)(CC(C)OCCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-2-(propylamino)-4-(3,3,3-trifluoropropoxy)pentanoic acid?
The InChIKey is LBRFWMJRBMGBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO3/c1-4-6-16-11(3,10(17)18)8-9(2)19-7-5-12(13,14)15/h9,16H,4-8H2,1-3H3,(H,17,18).
What are the key properties of 2-methyl-2-(propylamino)-4-(3,3,3-trifluoropropoxy)pentanoic acid?
2-methyl-2-(propylamino)-4-(3,3,3-trifluoropropoxy)pentanoic acid has a molecular weight of 285.31 g/mol, XLogP of 2.58, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(propylamino)-4-(3,3,3-trifluoropropoxy)pentanoic acid is sourced from PubChem (CID 82959471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).