tert-butyl N-[2-amino-1-[3-(trifluoromethyl)phenyl]ethyl]carbamate

C14H19F3N2O2 — CID 43094068

IUPACtert-butyl N-[2-amino-1-[3-(trifluoromethyl)phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CN)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H19F3N2O2/c1-13(2,3)21-12(20)19-11(8-18)9-5-4-6-10(7-9)14(15,16)17/h4-7,11H,8,18H2,1-3H3,(H,19,20)
InChIKeyUSUBNRBRRIRPTA-UHFFFAOYSA-N
MW304.31 g/mol
LogP3.23
Rot. Bonds3

About tert-butyl N-[2-amino-1-[3-(trifluoromethyl)phenyl]ethyl]carbamate

tert-butyl N-[2-amino-1-[3-(trifluoromethyl)phenyl]ethyl]carbamate (PubChem CID 43094068) has the molecular formula C14H19F3N2O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is tert-butyl N-[2-amino-1-[3-(trifluoromethyl)phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-amino-1-[3-(trifluoromethyl)phenyl]ethyl]carbamate
PubChem CID43094068
Molecular FormulaC14H19F3N2O2
Molecular Weight304.31 g/mol
Exact Mass304.14
IUPAC Nametert-butyl N-[2-amino-1-[3-(trifluoromethyl)phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CN)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H19F3N2O2/c1-13(2,3)21-12(20)19-11(8-18)9-5-4-6-10(7-9)14(15,16)17/h4-7,11H,8,18H2,1-3H3,(H,19,20)
InChIKeyUSUBNRBRRIRPTA-UHFFFAOYSA-N
XLogP3.23
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-((3-(aminomethyl)phenyl)methyl)carbamate
CID 2756043
tert-Butyl Benzylcarbamate
CID 4615331
tert-butyl N-[1-(benzylamino)-3-phenylpropan-2-yl]carbamate
CID 3449857
ethyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate
CID 155699165
tert-butyl (3R)-3-phenylpiperazine-1-carboxylate
CID 7015616
(S)-tert-Butyl (1-amino-3-phenylpropan-2-yl)carbamate
CID 10422234
tert-butyl N-{[4-(aminomethyl)phenyl]methyl}carbamate
CID 3354775
[2-(2-Fluoro-phenyl)-2-(4-methyl-piperazin-1-yl)-ethyl]-carbamic acid methyl ester
CID 44404577
ethyl N-[4-[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]cyclohexyl]carbamate
CID 70683581
[(1R)-1-[3-(Trifluoromethyl)phenyl]-3-oxobutyl]carbamic acid methyl ester
CID 9549927
Carbamic acid, N-(alpha-methyl-m-trifluoromethylphenethyl)-, ethyl ester
CID 34054
N-Benzyl-N'-boc-ethylenediamine
CID 10634443

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-amino-1-[3-(trifluoromethyl)phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-amino-1-[3-(trifluoromethyl)phenyl]ethyl]carbamate (CID 43094068) is tert-butyl N-[2-amino-1-[3-(trifluoromethyl)phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-amino-1-[3-(trifluoromethyl)phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-amino-1-[3-(trifluoromethyl)phenyl]ethyl]carbamate is CC(C)(C)OC(=O)NC(CN)c1cccc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[2-amino-1-[3-(trifluoromethyl)phenyl]ethyl]carbamate?
The InChIKey is USUBNRBRRIRPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O2/c1-13(2,3)21-12(20)19-11(8-18)9-5-4-6-10(7-9)14(15,16)17/h4-7,11H,8,18H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-[2-amino-1-[3-(trifluoromethyl)phenyl]ethyl]carbamate?
tert-butyl N-[2-amino-1-[3-(trifluoromethyl)phenyl]ethyl]carbamate has a molecular weight of 304.31 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-amino-1-[3-(trifluoromethyl)phenyl]ethyl]carbamate is sourced from PubChem (CID 43094068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).