tert-butyl N-[(1S,6S)-6-(dimethylamino)-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate

C14H23F3N2O2 — CID 134438055

IUPACtert-butyl N-[(1S,6S)-6-(dimethylamino)-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate
SMILESCN(C)[C@H]1CC(C(F)(F)F)=CC[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H23F3N2O2/c1-13(2,3)21-12(20)18-10-7-6-9(14(15,16)17)8-11(10)19(4)5/h6,10-11H,7-8H2,1-5H3,(H,18,20)/t10-,11-/m0/s1
InChIKeyQVQXHEIDQRGBIB-QWRGUYRKSA-N
MW308.34 g/mol
LogP3.09
Rot. Bonds2

About tert-butyl N-[(1S,6S)-6-(dimethylamino)-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate

tert-butyl N-[(1S,6S)-6-(dimethylamino)-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate (PubChem CID 134438055) has the molecular formula C14H23F3N2O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is tert-butyl N-[(1S,6S)-6-(dimethylamino)-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,6S)-6-(dimethylamino)-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate
PubChem CID134438055
Molecular FormulaC14H23F3N2O2
Molecular Weight308.34 g/mol
Exact Mass308.17
IUPAC Nametert-butyl N-[(1S,6S)-6-(dimethylamino)-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate
SMILESCN(C)[C@H]1CC(C(F)(F)F)=CC[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H23F3N2O2/c1-13(2,3)21-12(20)18-10-7-6-9(14(15,16)17)8-11(10)19(4)5/h6,10-11H,7-8H2,1-5H3,(H,18,20)/t10-,11-/m0/s1
InChIKeyQVQXHEIDQRGBIB-QWRGUYRKSA-N
XLogP3.09
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.09
H-Bond Donors ≤ 51
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-[(1S,6S)-6-(dimethylamino)-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,6S)-6-(dimethylamino)-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate (CID 134438055) is tert-butyl N-[(1S,6S)-6-(dimethylamino)-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,6S)-6-(dimethylamino)-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,6S)-6-(dimethylamino)-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate is CN(C)[C@H]1CC(C(F)(F)F)=CC[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1S,6S)-6-(dimethylamino)-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate?
The InChIKey is QVQXHEIDQRGBIB-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H23F3N2O2/c1-13(2,3)21-12(20)18-10-7-6-9(14(15,16)17)8-11(10)19(4)5/h6,10-11H,7-8H2,1-5H3,(H,18,20)/t10-,11-/m0/s1.
What are the key properties of tert-butyl N-[(1S,6S)-6-(dimethylamino)-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate?
tert-butyl N-[(1S,6S)-6-(dimethylamino)-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate has a molecular weight of 308.34 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,6S)-6-(dimethylamino)-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate is sourced from PubChem (CID 134438055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).