butyl 2-[[2-(trifluoromethyl)phenyl]methylamino]acetate

C14H18F3NO2 — CID 62879426

IUPACbutyl 2-[[2-(trifluoromethyl)phenyl]methylamino]acetate
SMILESCCCCOC(=O)CNCc1ccccc1C(F)(F)F
InChIInChI=1S/C14H18F3NO2/c1-2-3-8-20-13(19)10-18-9-11-6-4-5-7-12(11)14(15,16)17/h4-7,18H,2-3,8-10H2,1H3
InChIKeyYSNITODARFFXAB-UHFFFAOYSA-N
MW289.30 g/mol
LogP3.14
Rot. Bonds7

About butyl 2-[[2-(trifluoromethyl)phenyl]methylamino]acetate

butyl 2-[[2-(trifluoromethyl)phenyl]methylamino]acetate (PubChem CID 62879426) has the molecular formula C14H18F3NO2 and a molecular weight of 289.30 g/mol. Its IUPAC name is butyl 2-[[2-(trifluoromethyl)phenyl]methylamino]acetate.

Molecular Properties

Compound Namebutyl 2-[[2-(trifluoromethyl)phenyl]methylamino]acetate
PubChem CID62879426
Molecular FormulaC14H18F3NO2
Molecular Weight289.30 g/mol
Exact Mass289.13
IUPAC Namebutyl 2-[[2-(trifluoromethyl)phenyl]methylamino]acetate
SMILESCCCCOC(=O)CNCc1ccccc1C(F)(F)F
InChIInChI=1S/C14H18F3NO2/c1-2-3-8-20-13(19)10-18-9-11-6-4-5-7-12(11)14(15,16)17/h4-7,18H,2-3,8-10H2,1H3
InChIKeyYSNITODARFFXAB-UHFFFAOYSA-N
XLogP3.14
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-2-[[2-(trifluoromethyl)phenyl]methylamino]acetamide
CID 43398909
N-methyl-2-[[2-(trifluoromethyl)phenyl]methylamino]acetamide
CID 43214376
heptyl 2-[[2-(trifluoromethyl)benzoyl]amino]acetate
CID 6424754
methyl 2-[[2-(trifluoromethyl)phenyl]methylamino]hexanoate
CID 103868443
butyl 2-[(4-methylphenyl)methylamino]acetate
CID 60679767
methyl 2-methyl-3-[[2-(trifluoromethyl)phenyl]methylamino]propanoate
CID 62881824
2-(ethylamino)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 55129029
N-(2,2,2-trifluoroethyl)-2-[[2-(trifluoromethyl)phenyl]methylamino]acetamide
CID 60957323
butyl 2-(2-phenylethylamino)acetate
CID 60679601
butyl 2-[(2,2-difluoro-3-hydroxypropyl)amino]acetate
CID 106175952
2-(2-methoxyethylamino)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 79282836
2-hydroxyethyl N-[[2-(trifluoromethyl)phenyl]methyl]carbamate
CID 79349053

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[2-(trifluoromethyl)phenyl]methylamino]acetate?
The IUPAC name of butyl 2-[[2-(trifluoromethyl)phenyl]methylamino]acetate (CID 62879426) is butyl 2-[[2-(trifluoromethyl)phenyl]methylamino]acetate.
What is the SMILES notation for butyl 2-[[2-(trifluoromethyl)phenyl]methylamino]acetate?
The canonical SMILES for butyl 2-[[2-(trifluoromethyl)phenyl]methylamino]acetate is CCCCOC(=O)CNCc1ccccc1C(F)(F)F.
What is the InChIKey of butyl 2-[[2-(trifluoromethyl)phenyl]methylamino]acetate?
The InChIKey is YSNITODARFFXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO2/c1-2-3-8-20-13(19)10-18-9-11-6-4-5-7-12(11)14(15,16)17/h4-7,18H,2-3,8-10H2,1H3.
What are the key properties of butyl 2-[[2-(trifluoromethyl)phenyl]methylamino]acetate?
butyl 2-[[2-(trifluoromethyl)phenyl]methylamino]acetate has a molecular weight of 289.30 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[2-(trifluoromethyl)phenyl]methylamino]acetate is sourced from PubChem (CID 62879426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).