2-[(3-propan-2-yloxyphenyl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid

C14H18F3NO3 — CID 79264180

IUPAC2-[(3-propan-2-yloxyphenyl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC(C)Oc1cccc(CN(CC(=O)O)CC(F)(F)F)c1
InChIInChI=1S/C14H18F3NO3/c1-10(2)21-12-5-3-4-11(6-12)7-18(8-13(19)20)9-14(15,16)17/h3-6,10H,7-9H2,1-2H3,(H,19,20)
InChIKeyLEAFONVCDWVMGP-UHFFFAOYSA-N
MW305.30 g/mol
LogP2.92
Rot. Bonds7

About 2-[(3-propan-2-yloxyphenyl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(3-propan-2-yloxyphenyl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79264180) has the molecular formula C14H18F3NO3 and a molecular weight of 305.30 g/mol. Its IUPAC name is 2-[(3-propan-2-yloxyphenyl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3-propan-2-yloxyphenyl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79264180
Molecular FormulaC14H18F3NO3
Molecular Weight305.30 g/mol
Exact Mass305.12
IUPAC Name2-[(3-propan-2-yloxyphenyl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC(C)Oc1cccc(CN(CC(=O)O)CC(F)(F)F)c1
InChIInChI=1S/C14H18F3NO3/c1-10(2)21-12-5-3-4-11(6-12)7-18(8-13(19)20)9-14(15,16)17/h3-6,10H,7-9H2,1-2H3,(H,19,20)
InChIKeyLEAFONVCDWVMGP-UHFFFAOYSA-N
XLogP2.92
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-propoxyphenyl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79263713
2-[cyclopentyl-[(3-propan-2-yloxyphenyl)methyl]amino]acetic acid
CID 65058788
2-methyl-1-[methyl-[(3-propan-2-yloxyphenyl)methyl]amino]propan-2-ol
CID 111336303
2-[propan-2-yl-[2-(3-propan-2-yloxyphenyl)acetyl]amino]acetic acid
CID 119198334
2-[(4-hydroxyphenyl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266500
2-[[4-(hydroxymethyl)phenyl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 113365882
2-methyl-3-[methyl-[(3-propan-2-yloxyphenyl)methyl]amino]-3-oxopropanoic acid
CID 122066518
4-[[carboxymethyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]phthalic acid
CID 122189632
2-[cyclopropyl-[2-(3-propan-2-yloxyphenyl)acetyl]amino]acetic acid
CID 119194970
2,2-dimethyl-3-(3-propan-2-yloxyphenyl)propanoic acid
CID 117345113
2-[(3-ethoxyphenyl)methyl-(2-phenylethyl)amino]acetic acid
CID 39453886
(3-propan-2-yloxyphenyl)methyl N,N-dimethylcarbamate
CID 12963459

Frequently Asked Questions

What is the IUPAC name of 2-[(3-propan-2-yloxyphenyl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(3-propan-2-yloxyphenyl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79264180) is 2-[(3-propan-2-yloxyphenyl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(3-propan-2-yloxyphenyl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(3-propan-2-yloxyphenyl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid is CC(C)Oc1cccc(CN(CC(=O)O)CC(F)(F)F)c1.
What is the InChIKey of 2-[(3-propan-2-yloxyphenyl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is LEAFONVCDWVMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO3/c1-10(2)21-12-5-3-4-11(6-12)7-18(8-13(19)20)9-14(15,16)17/h3-6,10H,7-9H2,1-2H3,(H,19,20).
What are the key properties of 2-[(3-propan-2-yloxyphenyl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(3-propan-2-yloxyphenyl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 305.30 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-propan-2-yloxyphenyl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79264180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).