[3-amino-1-(3-fluorophenyl)propyl] 2,2,2-trifluoroacetate

C11H11F4NO2 — CID 169224463

IUPAC[3-amino-1-(3-fluorophenyl)propyl] 2,2,2-trifluoroacetate
SMILESNCCC(OC(=O)C(F)(F)F)c1cccc(F)c1
InChIInChI=1S/C11H11F4NO2/c12-8-3-1-2-7(6-8)9(4-5-16)18-10(17)11(13,14)15/h1-3,6,9H,4-5,16H2
InChIKeyPVCGHFHHOVDDHI-UHFFFAOYSA-N
MW265.21 g/mol
LogP2.32
Rot. Bonds4

About [3-amino-1-(3-fluorophenyl)propyl] 2,2,2-trifluoroacetate

[3-amino-1-(3-fluorophenyl)propyl] 2,2,2-trifluoroacetate (PubChem CID 169224463) has the molecular formula C11H11F4NO2 and a molecular weight of 265.21 g/mol. Its IUPAC name is [3-amino-1-(3-fluorophenyl)propyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-amino-1-(3-fluorophenyl)propyl] 2,2,2-trifluoroacetate
PubChem CID169224463
Molecular FormulaC11H11F4NO2
Molecular Weight265.21 g/mol
Exact Mass265.07
IUPAC Name[3-amino-1-(3-fluorophenyl)propyl] 2,2,2-trifluoroacetate
SMILESNCCC(OC(=O)C(F)(F)F)c1cccc(F)c1
InChIInChI=1S/C11H11F4NO2/c12-8-3-1-2-7(6-8)9(4-5-16)18-10(17)11(13,14)15/h1-3,6,9H,4-5,16H2
InChIKeyPVCGHFHHOVDDHI-UHFFFAOYSA-N
XLogP2.32
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.21
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2,2,2-trifluoro-1-(3-fluorophenyl)ethyl] 2-methylpropanoate
CID 121016179
1-(3-fluorophenyl)ethyl carbamate
CID 174605012
ethyl 3-(3-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 62397600
(1S)-1-(3-fluorophenyl)butane-1,4-diamine
CID 171218658
2-(2,4-difluorophenoxy)-2-(3-fluorophenyl)ethanamine
CID 55020254
3-[1,2-bis(3-fluorophenyl)ethoxycarbonyl]benzoic acid
CID 69410777
2-(3-bromo-4-fluorophenoxy)-2-(3-fluorophenyl)ethanamine
CID 83232351
2-(3-chloro-4-fluorophenoxy)-2-(3-fluorophenyl)ethanamine
CID 63879326
fluoro 2-fluoro-2-(3-fluorophenyl)acetate
CID 174649887
4-fluoro-4-(3-fluorophenyl)butan-1-amine
CID 83855480
methyl (3R)-3-amino-3-(3-fluorophenyl)-2,2-dimethylpropanoate
CID 171239221
methyl 4-(3-fluorophenyl)-4-hydroxybutanoate
CID 60731823

Frequently Asked Questions

What is the IUPAC name of [3-amino-1-(3-fluorophenyl)propyl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-amino-1-(3-fluorophenyl)propyl] 2,2,2-trifluoroacetate (CID 169224463) is [3-amino-1-(3-fluorophenyl)propyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-amino-1-(3-fluorophenyl)propyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-amino-1-(3-fluorophenyl)propyl] 2,2,2-trifluoroacetate is NCCC(OC(=O)C(F)(F)F)c1cccc(F)c1.
What is the InChIKey of [3-amino-1-(3-fluorophenyl)propyl] 2,2,2-trifluoroacetate?
The InChIKey is PVCGHFHHOVDDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F4NO2/c12-8-3-1-2-7(6-8)9(4-5-16)18-10(17)11(13,14)15/h1-3,6,9H,4-5,16H2.
What are the key properties of [3-amino-1-(3-fluorophenyl)propyl] 2,2,2-trifluoroacetate?
[3-amino-1-(3-fluorophenyl)propyl] 2,2,2-trifluoroacetate has a molecular weight of 265.21 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-1-(3-fluorophenyl)propyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 169224463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).