tert-butyl N-[2-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]carbamate

C14H18ClF3N2O2 — CID 146081154

IUPACtert-butyl N-[2-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CN)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C14H18ClF3N2O2/c1-13(2,3)22-12(21)20-11(7-19)8-4-5-10(15)9(6-8)14(16,17)18/h4-6,11H,7,19H2,1-3H3,(H,20,21)
InChIKeyHFAWZYCGPJLSJW-UHFFFAOYSA-N
MW338.76 g/mol
LogP3.88
Rot. Bonds3

About tert-butyl N-[2-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]carbamate

tert-butyl N-[2-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]carbamate (PubChem CID 146081154) has the molecular formula C14H18ClF3N2O2 and a molecular weight of 338.76 g/mol. Its IUPAC name is tert-butyl N-[2-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]carbamate
PubChem CID146081154
Molecular FormulaC14H18ClF3N2O2
Molecular Weight338.76 g/mol
Exact Mass338.10
IUPAC Nametert-butyl N-[2-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CN)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C14H18ClF3N2O2/c1-13(2,3)22-12(21)20-11(7-19)8-4-5-10(15)9(6-8)14(16,17)18/h4-6,11H,7,19H2,1-3H3,(H,20,21)
InChIKeyHFAWZYCGPJLSJW-UHFFFAOYSA-N
XLogP3.88
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.76
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-(2-amino-1-(3-methylphenyl)ethyl)carbamate
CID 24689059
tert-butyl N-{2-amino-1-[3-(trifluoromethyl)phenyl]ethyl}carbamate
CID 43094068
tert-butyl N-(2-amino-1-(3-chlorophenyl)ethyl)carbamate
CID 56686932
tert-butyl N-[2-amino-1-(4-chlorophenyl)ethyl]carbamate
CID 57750386
tert-Butyl 3-(2-chlorophenyl)piperazine-1-carboxylate
CID 70701068
methyl N-[2-[[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]amino]-2-oxoethyl]carbamate
CID 72001796
methyl N-[3-[[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]amino]-3-oxopropyl]carbamate
CID 72001800
1-[3-[[2-Chloro-5-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]propan-1-one
CID 84589558
tert-butyl N-[(1S)-1-(4-chlorophenyl)-2-fluoroethyl]carbamate
CID 25030687
2-(Boc-amino)-2-(2-chlorophenyl)ethanamine
CID 59536931
tert-butyl N-(2-amino-1-(3-chloro-5-fluorophenyl)ethyl)carbamate
CID 146081153
tert-butyl N-[2-amino-2-(3-chloro-5-fluorophenyl)ethyl]carbamate
CID 165621059

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]carbamate (CID 146081154) is tert-butyl N-[2-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]carbamate is CC(C)(C)OC(=O)NC(CN)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[2-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]carbamate?
The InChIKey is HFAWZYCGPJLSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClF3N2O2/c1-13(2,3)22-12(21)20-11(7-19)8-4-5-10(15)9(6-8)14(16,17)18/h4-6,11H,7,19H2,1-3H3,(H,20,21).
What are the key properties of tert-butyl N-[2-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]carbamate?
tert-butyl N-[2-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]carbamate has a molecular weight of 338.76 g/mol, XLogP of 3.88, 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-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]carbamate is sourced from PubChem (CID 146081154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).