[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino] acetate

C14H18F3NO2 — CID 3024373

IUPAC[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino] acetate
SMILESCCN(OC(C)=O)C(C)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H18F3NO2/c1-4-18(20-11(3)19)10(2)8-12-6-5-7-13(9-12)14(15,16)17/h5-7,9-10H,4,8H2,1-3H3
InChIKeyHOIYTQCECNBOHK-UHFFFAOYSA-N
MW289.30 g/mol
LogP3.44
Rot. Bonds5

About [ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino] acetate

[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino] acetate (PubChem CID 3024373) has the molecular formula C14H18F3NO2 and a molecular weight of 289.30 g/mol. Its IUPAC name is [ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino] acetate.

Molecular Properties

Compound Name[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino] acetate
PubChem CID3024373
Molecular FormulaC14H18F3NO2
Molecular Weight289.30 g/mol
Exact Mass289.13
IUPAC Name[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino] acetate
SMILESCCN(OC(C)=O)C(C)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H18F3NO2/c1-4-18(20-11(3)19)10(2)8-12-6-5-7-13(9-12)14(15,16)17/h5-7,9-10H,4,8H2,1-3H3
InChIKeyHOIYTQCECNBOHK-UHFFFAOYSA-N
XLogP3.44
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N-methyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydron
CID 175261981
carbonic acid;(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 118040884
diethyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
CID 53401794
(2R)-2-amino-3-[3-(trifluoromethyl)phenyl]propanoic acid;hydrochloride
CID 70396807
2-amino-N-methoxy-N-methyl-3-[3-(trifluoromethyl)phenyl]propanamide
CID 154975964
2-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 66632722
2-(aminomethyl)-N,N-dimethyl-3-[3-(trifluoromethyl)phenyl]propanamide
CID 55034943
3-[ethyl-[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]propanoic acid
CID 119191026
3-methoxy-1-[3-(trifluoromethyl)phenyl]butan-2-ol
CID 79617375
1-(2-bromopropyl)-3-(trifluoromethyl)benzene
CID 14025642
[(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]azanium
CID 38988975
1-(2-iodopropyl)-3-(trifluoromethyl)benzene
CID 135032501

Frequently Asked Questions

What is the IUPAC name of [ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino] acetate?
The IUPAC name of [ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino] acetate (CID 3024373) is [ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino] acetate.
What is the SMILES notation for [ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino] acetate?
The canonical SMILES for [ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino] acetate is CCN(OC(C)=O)C(C)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of [ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino] acetate?
The InChIKey is HOIYTQCECNBOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO2/c1-4-18(20-11(3)19)10(2)8-12-6-5-7-13(9-12)14(15,16)17/h5-7,9-10H,4,8H2,1-3H3.
What are the key properties of [ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino] acetate?
[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino] acetate has a molecular weight of 289.30 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino] acetate is sourced from PubChem (CID 3024373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).