2-methyl-2-(propylamino)-6-(4,4,4-trifluorobutoxy)hexanoic acid

C14H26F3NO3 — CID 82783635

IUPAC2-methyl-2-(propylamino)-6-(4,4,4-trifluorobutoxy)hexanoic acid
SMILESCCCNC(C)(CCCCOCCCC(F)(F)F)C(=O)O
InChIInChI=1S/C14H26F3NO3/c1-3-9-18-13(2,12(19)20)7-4-5-10-21-11-6-8-14(15,16)17/h18H,3-11H2,1-2H3,(H,19,20)
InChIKeyNFMRFBFJJQHBRZ-UHFFFAOYSA-N
MW313.36 g/mol
LogP3.36
Rot. Bonds12

About 2-methyl-2-(propylamino)-6-(4,4,4-trifluorobutoxy)hexanoic acid

2-methyl-2-(propylamino)-6-(4,4,4-trifluorobutoxy)hexanoic acid (PubChem CID 82783635) has the molecular formula C14H26F3NO3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 2-methyl-2-(propylamino)-6-(4,4,4-trifluorobutoxy)hexanoic acid.

Molecular Properties

Compound Name2-methyl-2-(propylamino)-6-(4,4,4-trifluorobutoxy)hexanoic acid
PubChem CID82783635
Molecular FormulaC14H26F3NO3
Molecular Weight313.36 g/mol
Exact Mass313.19
IUPAC Name2-methyl-2-(propylamino)-6-(4,4,4-trifluorobutoxy)hexanoic acid
SMILESCCCNC(C)(CCCCOCCCC(F)(F)F)C(=O)O
InChIInChI=1S/C14H26F3NO3/c1-3-9-18-13(2,12(19)20)7-4-5-10-21-11-6-8-14(15,16)17/h18H,3-11H2,1-2H3,(H,19,20)
InChIKeyNFMRFBFJJQHBRZ-UHFFFAOYSA-N
XLogP3.36
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-methyl-2-(propylamino)-5-(3,3,3-trifluoropropoxy)pentanoate
CID 82957801
2-methyl-2-(propan-2-ylamino)-6-(4,4,4-trifluorobutoxy)hexanoic acid
CID 82783636
2-methyl-2-(methylamino)-5-(4,4,4-trifluorobutoxy)pentanoic acid
CID 82793311
methyl 2-(ethylamino)-2-methyl-6-(4,4,4-trifluorobutoxy)hexanoate
CID 82783283
5-(2-ethylbutoxy)-2-methyl-2-(propylamino)pentanoic acid
CID 114208529
2-methyl-2-(3,3,3-trifluoropropylamino)pentanoic acid
CID 63227923
2-[2-(3-methoxypropoxy)ethylamino]-2-methylpentanoic acid
CID 103181243
2,2-dimethyl-3-(4,4,4-trifluorobutoxy)propanoic acid
CID 82788319
2-methyl-2-(propylamino)-6-(3,3,3-trifluoropropoxy)hexan-1-ol
CID 82959384
4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-methyl-2-(propylamino)butanoic acid
CID 102722825
5-(3-methoxy-3-methylbutoxy)-2-methyl-2-(propylamino)pentanamide
CID 106666735
2-methyl-2-(propylamino)-4-(3,3,3-trifluoropropoxy)pentanoic acid
CID 82959471

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(propylamino)-6-(4,4,4-trifluorobutoxy)hexanoic acid?
The IUPAC name of 2-methyl-2-(propylamino)-6-(4,4,4-trifluorobutoxy)hexanoic acid (CID 82783635) is 2-methyl-2-(propylamino)-6-(4,4,4-trifluorobutoxy)hexanoic acid.
What is the SMILES notation for 2-methyl-2-(propylamino)-6-(4,4,4-trifluorobutoxy)hexanoic acid?
The canonical SMILES for 2-methyl-2-(propylamino)-6-(4,4,4-trifluorobutoxy)hexanoic acid is CCCNC(C)(CCCCOCCCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-2-(propylamino)-6-(4,4,4-trifluorobutoxy)hexanoic acid?
The InChIKey is NFMRFBFJJQHBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F3NO3/c1-3-9-18-13(2,12(19)20)7-4-5-10-21-11-6-8-14(15,16)17/h18H,3-11H2,1-2H3,(H,19,20).
What are the key properties of 2-methyl-2-(propylamino)-6-(4,4,4-trifluorobutoxy)hexanoic acid?
2-methyl-2-(propylamino)-6-(4,4,4-trifluorobutoxy)hexanoic acid has a molecular weight of 313.36 g/mol, XLogP of 3.36, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(propylamino)-6-(4,4,4-trifluorobutoxy)hexanoic acid is sourced from PubChem (CID 82783635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).