4-[[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]methylamino]-2,2-dimethylbutanoic acid

C16H19F6NO3 — CID 122126742

IUPAC4-[[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]methylamino]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCNCc1ccc(OC(F)(F)C(F)C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C16H19F6NO3/c1-14(2,13(24)25)7-8-23-9-10-3-5-11(6-4-10)26-16(21,22)12(17)15(18,19)20/h3-6,12,23H,7-9H2,1-2H3,(H,24,25)
InChIKeyHGPIDBRXBSKVDC-UHFFFAOYSA-N
MW387.32 g/mol
LogP4.15
Rot. Bonds9

About 4-[[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]methylamino]-2,2-dimethylbutanoic acid

4-[[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]methylamino]-2,2-dimethylbutanoic acid (PubChem CID 122126742) has the molecular formula C16H19F6NO3 and a molecular weight of 387.32 g/mol. Its IUPAC name is 4-[[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]methylamino]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]methylamino]-2,2-dimethylbutanoic acid
PubChem CID122126742
Molecular FormulaC16H19F6NO3
Molecular Weight387.32 g/mol
Exact Mass387.13
IUPAC Name4-[[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]methylamino]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCNCc1ccc(OC(F)(F)C(F)C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C16H19F6NO3/c1-14(2,13(24)25)7-8-23-9-10-3-5-11(6-4-10)26-16(21,22)12(17)15(18,19)20/h3-6,12,23H,7-9H2,1-2H3,(H,24,25)
InChIKeyHGPIDBRXBSKVDC-UHFFFAOYSA-N
XLogP4.15
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.32
LogP ≤ 54.15
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

2,2-dimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]butanoic acid
CID 122126838
2-[[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]methylamino]-4-methylpentanoic acid
CID 122044121
2-[[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]methylamino]pentanoic acid
CID 122039805
4-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid
CID 43473381
4-[(3,5-dimethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122126734
4-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]benzoic acid
CID 56628976
2,2-dimethyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]butanoic acid
CID 122126973
4-[(2-chlorothiophen-3-yl)methylamino]-2,2-dimethylbutanoic acid
CID 122084444
2,2-dimethyl-4-[2-(4-propan-2-ylphenyl)ethylamino]butanoic acid
CID 122127310
2,2-dimethyl-4-[(4-pyrazol-1-ylphenyl)methylamino]butanoic acid
CID 122126715
2,2-dimethyl-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butanoic acid
CID 98017575
2,2-dimethyl-4-[[3-(4-methylphenyl)phenyl]methylamino]butanoic acid
CID 122127079

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]methylamino]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]methylamino]-2,2-dimethylbutanoic acid (CID 122126742) is 4-[[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]methylamino]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]methylamino]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]methylamino]-2,2-dimethylbutanoic acid is CC(C)(CCNCc1ccc(OC(F)(F)C(F)C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 4-[[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]methylamino]-2,2-dimethylbutanoic acid?
The InChIKey is HGPIDBRXBSKVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F6NO3/c1-14(2,13(24)25)7-8-23-9-10-3-5-11(6-4-10)26-16(21,22)12(17)15(18,19)20/h3-6,12,23H,7-9H2,1-2H3,(H,24,25).
What are the key properties of 4-[[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]methylamino]-2,2-dimethylbutanoic acid?
4-[[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]methylamino]-2,2-dimethylbutanoic acid has a molecular weight of 387.32 g/mol, XLogP of 4.15, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]methylamino]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 122126742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).