tert-butyl 2-[[4-(trifluoromethoxy)phenyl]methylamino]acetate

C14H18F3NO3 — CID 112725551

IUPACtert-butyl 2-[[4-(trifluoromethoxy)phenyl]methylamino]acetate
SMILESCC(C)(C)OC(=O)CNCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H18F3NO3/c1-13(2,3)21-12(19)9-18-8-10-4-6-11(7-5-10)20-14(15,16)17/h4-7,18H,8-9H2,1-3H3
InChIKeyFNYUKHBAPZCRCY-UHFFFAOYSA-N
MW305.30 g/mol
LogP3.02
Rot. Bonds5

About tert-butyl 2-[[4-(trifluoromethoxy)phenyl]methylamino]acetate

tert-butyl 2-[[4-(trifluoromethoxy)phenyl]methylamino]acetate (PubChem CID 112725551) has the molecular formula C14H18F3NO3 and a molecular weight of 305.30 g/mol. Its IUPAC name is tert-butyl 2-[[4-(trifluoromethoxy)phenyl]methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[4-(trifluoromethoxy)phenyl]methylamino]acetate
PubChem CID112725551
Molecular FormulaC14H18F3NO3
Molecular Weight305.30 g/mol
Exact Mass305.12
IUPAC Nametert-butyl 2-[[4-(trifluoromethoxy)phenyl]methylamino]acetate
SMILESCC(C)(C)OC(=O)CNCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H18F3NO3/c1-13(2,3)21-12(19)9-18-8-10-4-6-11(7-5-10)20-14(15,16)17/h4-7,18H,8-9H2,1-3H3
InChIKeyFNYUKHBAPZCRCY-UHFFFAOYSA-N
XLogP3.02
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 63787638
tert-butyl 2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]acetate
CID 69158393
tert-butyl 2-[[4-(methoxymethyl)phenyl]methylamino]acetate
CID 112731298
tert-butyl 2-[(4-phenylmethoxyphenyl)methylamino]acetate
CID 54470705
tert-butyl 2-[[4-(methylcarbamoyl)phenyl]methylamino]acetate
CID 112731305
tert-butyl 2-[(4-butylphenyl)methylamino]acetate
CID 68600111
tert-butyl 2-[(4-isothiocyanatophenyl)methylamino]acetate
CID 139977488
tert-butyl 4-[4-(trifluoromethoxy)anilino]butanoate
CID 67953675
N-[[4-(trifluoromethoxy)phenyl]methyl]prop-2-yn-1-amine
CID 158554259
tert-butyl 2-[(3-bromo-4-fluorophenyl)methylamino]acetate
CID 78994243
tert-butyl 2-[(6-methyl-3-pyridinyl)methylamino]acetate
CID 55137911
4-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid
CID 43473381

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-(trifluoromethoxy)phenyl]methylamino]acetate?
The IUPAC name of tert-butyl 2-[[4-(trifluoromethoxy)phenyl]methylamino]acetate (CID 112725551) is tert-butyl 2-[[4-(trifluoromethoxy)phenyl]methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[[4-(trifluoromethoxy)phenyl]methylamino]acetate?
The canonical SMILES for tert-butyl 2-[[4-(trifluoromethoxy)phenyl]methylamino]acetate is CC(C)(C)OC(=O)CNCc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of tert-butyl 2-[[4-(trifluoromethoxy)phenyl]methylamino]acetate?
The InChIKey is FNYUKHBAPZCRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO3/c1-13(2,3)21-12(19)9-18-8-10-4-6-11(7-5-10)20-14(15,16)17/h4-7,18H,8-9H2,1-3H3.
What are the key properties of tert-butyl 2-[[4-(trifluoromethoxy)phenyl]methylamino]acetate?
tert-butyl 2-[[4-(trifluoromethoxy)phenyl]methylamino]acetate has a molecular weight of 305.30 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-(trifluoromethoxy)phenyl]methylamino]acetate is sourced from PubChem (CID 112725551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).