2-(4-propoxyphenyl)-2-(2,2,2-trifluoroethylamino)propanoic acid

C14H18F3NO3 — CID 60998457

IUPAC2-(4-propoxyphenyl)-2-(2,2,2-trifluoroethylamino)propanoic acid
SMILESCCCOc1ccc(C(C)(NCC(F)(F)F)C(=O)O)cc1
InChIInChI=1S/C14H18F3NO3/c1-3-8-21-11-6-4-10(5-7-11)13(2,12(19)20)18-9-14(15,16)17/h4-7,18H,3,8-9H2,1-2H3,(H,19,20)
InChIKeyJRJPWTXJECZRBL-UHFFFAOYSA-N
MW305.30 g/mol
LogP2.93
Rot. Bonds7

About 2-(4-propoxyphenyl)-2-(2,2,2-trifluoroethylamino)propanoic acid

2-(4-propoxyphenyl)-2-(2,2,2-trifluoroethylamino)propanoic acid (PubChem CID 60998457) has the molecular formula C14H18F3NO3 and a molecular weight of 305.30 g/mol. Its IUPAC name is 2-(4-propoxyphenyl)-2-(2,2,2-trifluoroethylamino)propanoic acid.

Molecular Properties

Compound Name2-(4-propoxyphenyl)-2-(2,2,2-trifluoroethylamino)propanoic acid
PubChem CID60998457
Molecular FormulaC14H18F3NO3
Molecular Weight305.30 g/mol
Exact Mass305.12
IUPAC Name2-(4-propoxyphenyl)-2-(2,2,2-trifluoroethylamino)propanoic acid
SMILESCCCOc1ccc(C(C)(NCC(F)(F)F)C(=O)O)cc1
InChIInChI=1S/C14H18F3NO3/c1-3-8-21-11-6-4-10(5-7-11)13(2,12(19)20)18-9-14(15,16)17/h4-7,18H,3,8-9H2,1-2H3,(H,19,20)
InChIKeyJRJPWTXJECZRBL-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

2-(4-tert-butylphenyl)-2-(2,2,2-trifluoroethylamino)propanoic acid
CID 60997738
2-hydroxy-2-(4-propoxyphenyl)propanoic acid
CID 61237802
2-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)propanamide
CID 54892605
2-(4-methoxyphenyl)-2-(propylamino)propanoic acid
CID 43754043
2-(4-ethoxyphenyl)-2-(prop-2-ynylamino)propanoic acid
CID 61340482
methyl 2-(4-propoxyphenyl)-2-(prop-2-ynylamino)propanoate
CID 62365989
4-butoxy-N-(2,2,2-trifluoroethyl)benzamide
CID 78786044
1-(2-hydroperoxypropan-2-yl)-4-propoxybenzene
CID 11481238
ethyl 2,2-difluoro-2-(4-propoxyphenyl)acetate
CID 55120663
N-[2-methyl-2-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]propyl]acetamide
CID 66635233
ethyl 3-(ethylamino)-3-(4-propoxyphenyl)butanoate
CID 65233555
2-(butan-2-ylamino)-2-(4-propoxyphenyl)propanamide
CID 61024007

Frequently Asked Questions

What is the IUPAC name of 2-(4-propoxyphenyl)-2-(2,2,2-trifluoroethylamino)propanoic acid?
The IUPAC name of 2-(4-propoxyphenyl)-2-(2,2,2-trifluoroethylamino)propanoic acid (CID 60998457) is 2-(4-propoxyphenyl)-2-(2,2,2-trifluoroethylamino)propanoic acid.
What is the SMILES notation for 2-(4-propoxyphenyl)-2-(2,2,2-trifluoroethylamino)propanoic acid?
The canonical SMILES for 2-(4-propoxyphenyl)-2-(2,2,2-trifluoroethylamino)propanoic acid is CCCOc1ccc(C(C)(NCC(F)(F)F)C(=O)O)cc1.
What is the InChIKey of 2-(4-propoxyphenyl)-2-(2,2,2-trifluoroethylamino)propanoic acid?
The InChIKey is JRJPWTXJECZRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO3/c1-3-8-21-11-6-4-10(5-7-11)13(2,12(19)20)18-9-14(15,16)17/h4-7,18H,3,8-9H2,1-2H3,(H,19,20).
What are the key properties of 2-(4-propoxyphenyl)-2-(2,2,2-trifluoroethylamino)propanoic acid?
2-(4-propoxyphenyl)-2-(2,2,2-trifluoroethylamino)propanoic 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-(4-propoxyphenyl)-2-(2,2,2-trifluoroethylamino)propanoic acid is sourced from PubChem (CID 60998457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).