tert-butyl N-[4-amino-5-(trifluoromethyl)cyclohex-2-en-1-yl]carbamate

C12H19F3N2O2 — CID 162589201

IUPACtert-butyl N-[4-amino-5-(trifluoromethyl)cyclohex-2-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1C=CC(N)C(C(F)(F)F)C1
InChIInChI=1S/C12H19F3N2O2/c1-11(2,3)19-10(18)17-7-4-5-9(16)8(6-7)12(13,14)15/h4-5,7-9H,6,16H2,1-3H3,(H,17,18)
InChIKeyMEECRCVHYFCIMO-UHFFFAOYSA-N
MW280.29 g/mol
LogP2.35
Rot. Bonds1

About tert-butyl N-[4-amino-5-(trifluoromethyl)cyclohex-2-en-1-yl]carbamate

tert-butyl N-[4-amino-5-(trifluoromethyl)cyclohex-2-en-1-yl]carbamate (PubChem CID 162589201) has the molecular formula C12H19F3N2O2 and a molecular weight of 280.29 g/mol. Its IUPAC name is tert-butyl N-[4-amino-5-(trifluoromethyl)cyclohex-2-en-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-amino-5-(trifluoromethyl)cyclohex-2-en-1-yl]carbamate
PubChem CID162589201
Molecular FormulaC12H19F3N2O2
Molecular Weight280.29 g/mol
Exact Mass280.14
IUPAC Nametert-butyl N-[4-amino-5-(trifluoromethyl)cyclohex-2-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1C=CC(N)C(C(F)(F)F)C1
InChIInChI=1S/C12H19F3N2O2/c1-11(2,3)19-10(18)17-7-4-5-9(16)8(6-7)12(13,14)15/h4-5,7-9H,6,16H2,1-3H3,(H,17,18)
InChIKeyMEECRCVHYFCIMO-UHFFFAOYSA-N
XLogP2.35
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-5-(trifluoromethyl)cyclohex-2-en-1-yl]carbamate?
The IUPAC name of tert-butyl N-[4-amino-5-(trifluoromethyl)cyclohex-2-en-1-yl]carbamate (CID 162589201) is tert-butyl N-[4-amino-5-(trifluoromethyl)cyclohex-2-en-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-amino-5-(trifluoromethyl)cyclohex-2-en-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-amino-5-(trifluoromethyl)cyclohex-2-en-1-yl]carbamate is CC(C)(C)OC(=O)NC1C=CC(N)C(C(F)(F)F)C1.
What is the InChIKey of tert-butyl N-[4-amino-5-(trifluoromethyl)cyclohex-2-en-1-yl]carbamate?
The InChIKey is MEECRCVHYFCIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O2/c1-11(2,3)19-10(18)17-7-4-5-9(16)8(6-7)12(13,14)15/h4-5,7-9H,6,16H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl N-[4-amino-5-(trifluoromethyl)cyclohex-2-en-1-yl]carbamate?
tert-butyl N-[4-amino-5-(trifluoromethyl)cyclohex-2-en-1-yl]carbamate has a molecular weight of 280.29 g/mol, XLogP of 2.35, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-amino-5-(trifluoromethyl)cyclohex-2-en-1-yl]carbamate is sourced from PubChem (CID 162589201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).