2-(propan-2-ylamino)-4-[2-(trifluoromethyl)phenoxy]butanoic acid

C14H18F3NO3 — CID 63041584

IUPAC2-(propan-2-ylamino)-4-[2-(trifluoromethyl)phenoxy]butanoic acid
SMILESCC(C)NC(CCOc1ccccc1C(F)(F)F)C(=O)O
InChIInChI=1S/C14H18F3NO3/c1-9(2)18-11(13(19)20)7-8-21-12-6-4-3-5-10(12)14(15,16)17/h3-6,9,11,18H,7-8H2,1-2H3,(H,19,20)
InChIKeyLKRHIBTXAQGJJH-UHFFFAOYSA-N
MW305.30 g/mol
LogP2.93
Rot. Bonds7

About 2-(propan-2-ylamino)-4-[2-(trifluoromethyl)phenoxy]butanoic acid

2-(propan-2-ylamino)-4-[2-(trifluoromethyl)phenoxy]butanoic acid (PubChem CID 63041584) has the molecular formula C14H18F3NO3 and a molecular weight of 305.30 g/mol. Its IUPAC name is 2-(propan-2-ylamino)-4-[2-(trifluoromethyl)phenoxy]butanoic acid.

Molecular Properties

Compound Name2-(propan-2-ylamino)-4-[2-(trifluoromethyl)phenoxy]butanoic acid
PubChem CID63041584
Molecular FormulaC14H18F3NO3
Molecular Weight305.30 g/mol
Exact Mass305.12
IUPAC Name2-(propan-2-ylamino)-4-[2-(trifluoromethyl)phenoxy]butanoic acid
SMILESCC(C)NC(CCOc1ccccc1C(F)(F)F)C(=O)O
InChIInChI=1S/C14H18F3NO3/c1-9(2)18-11(13(19)20)7-8-21-12-6-4-3-5-10(12)14(15,16)17/h3-6,9,11,18H,7-8H2,1-2H3,(H,19,20)
InChIKeyLKRHIBTXAQGJJH-UHFFFAOYSA-N
XLogP2.93
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,5-difluorophenoxy)-2-(propan-2-ylamino)butanoic acid
CID 63273100
2-acetamido-3-[2-(trifluoromethyl)phenoxy]propanoic acid
CID 65442776
2-(methylamino)-4-[2-(trifluoromethyl)phenoxy]butan-1-ol
CID 64803666
2-amino-3-methyl-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]pentanamide
CID 119778077
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(trifluoromethyl)phenoxy]propanoic acid
CID 118862880
1-(2-methoxyethoxy)-2-(trifluoromethyl)benzene
CID 25185445
5-[2-(trifluoromethyl)phenoxy]pentan-2-one
CID 43793519
4-(3-phenylpropoxy)-2-(propan-2-ylamino)butanoic acid
CID 63035140
4-(2-ethylphenoxy)-2-(methylamino)butanoic acid
CID 63034947
(3S)-3-(propan-2-ylamino)-4-[2-(trifluoromethyl)phenyl]butan-2-one
CID 148776876
(2S,3S)-3-methyl-2-[[2-[2-(trifluoromethyl)phenoxy]acetyl]amino]pentanoic acid
CID 119193813
2-(ethylamino)-4-(2-methoxyphenoxy)butanoic acid
CID 63041236

Frequently Asked Questions

What is the IUPAC name of 2-(propan-2-ylamino)-4-[2-(trifluoromethyl)phenoxy]butanoic acid?
The IUPAC name of 2-(propan-2-ylamino)-4-[2-(trifluoromethyl)phenoxy]butanoic acid (CID 63041584) is 2-(propan-2-ylamino)-4-[2-(trifluoromethyl)phenoxy]butanoic acid.
What is the SMILES notation for 2-(propan-2-ylamino)-4-[2-(trifluoromethyl)phenoxy]butanoic acid?
The canonical SMILES for 2-(propan-2-ylamino)-4-[2-(trifluoromethyl)phenoxy]butanoic acid is CC(C)NC(CCOc1ccccc1C(F)(F)F)C(=O)O.
What is the InChIKey of 2-(propan-2-ylamino)-4-[2-(trifluoromethyl)phenoxy]butanoic acid?
The InChIKey is LKRHIBTXAQGJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO3/c1-9(2)18-11(13(19)20)7-8-21-12-6-4-3-5-10(12)14(15,16)17/h3-6,9,11,18H,7-8H2,1-2H3,(H,19,20).
What are the key properties of 2-(propan-2-ylamino)-4-[2-(trifluoromethyl)phenoxy]butanoic acid?
2-(propan-2-ylamino)-4-[2-(trifluoromethyl)phenoxy]butanoic acid has a molecular weight of 305.30 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propan-2-ylamino)-4-[2-(trifluoromethyl)phenoxy]butanoic acid is sourced from PubChem (CID 63041584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).