(1S,2S)-1-N-tert-butyl-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohex-4-ene-1,2-diamine

C13H23F3N2 — CID 134429382

IUPAC(1S,2S)-1-N-tert-butyl-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohex-4-ene-1,2-diamine
SMILESCN(C)[C@H]1CC(C(F)(F)F)=CC[C@@H]1NC(C)(C)C
InChIInChI=1S/C13H23F3N2/c1-12(2,3)17-10-7-6-9(13(14,15)16)8-11(10)18(4)5/h6,10-11,17H,7-8H2,1-5H3/t10-,11-/m0/s1
InChIKeyXCDBNFRDGFPKIX-QWRGUYRKSA-N
MW264.33 g/mol
LogP2.96
Rot. Bonds2

About (1S,2S)-1-N-tert-butyl-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohex-4-ene-1,2-diamine

(1S,2S)-1-N-tert-butyl-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohex-4-ene-1,2-diamine (PubChem CID 134429382) has the molecular formula C13H23F3N2 and a molecular weight of 264.33 g/mol. Its IUPAC name is (1S,2S)-1-N-tert-butyl-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohex-4-ene-1,2-diamine.

Molecular Properties

Compound Name(1S,2S)-1-N-tert-butyl-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohex-4-ene-1,2-diamine
PubChem CID134429382
Molecular FormulaC13H23F3N2
Molecular Weight264.33 g/mol
Exact Mass264.18
IUPAC Name(1S,2S)-1-N-tert-butyl-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohex-4-ene-1,2-diamine
SMILESCN(C)[C@H]1CC(C(F)(F)F)=CC[C@@H]1NC(C)(C)C
InChIInChI=1S/C13H23F3N2/c1-12(2,3)17-10-7-6-9(13(14,15)16)8-11(10)18(4)5/h6,10-11,17H,7-8H2,1-5H3/t10-,11-/m0/s1
InChIKeyXCDBNFRDGFPKIX-QWRGUYRKSA-N
XLogP2.96
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (1S,2S)-1-N-tert-butyl-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohex-4-ene-1,2-diamine?
The IUPAC name of (1S,2S)-1-N-tert-butyl-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohex-4-ene-1,2-diamine (CID 134429382) is (1S,2S)-1-N-tert-butyl-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohex-4-ene-1,2-diamine.
What is the SMILES notation for (1S,2S)-1-N-tert-butyl-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohex-4-ene-1,2-diamine?
The canonical SMILES for (1S,2S)-1-N-tert-butyl-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohex-4-ene-1,2-diamine is CN(C)[C@H]1CC(C(F)(F)F)=CC[C@@H]1NC(C)(C)C.
What is the InChIKey of (1S,2S)-1-N-tert-butyl-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohex-4-ene-1,2-diamine?
The InChIKey is XCDBNFRDGFPKIX-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H23F3N2/c1-12(2,3)17-10-7-6-9(13(14,15)16)8-11(10)18(4)5/h6,10-11,17H,7-8H2,1-5H3/t10-,11-/m0/s1.
What are the key properties of (1S,2S)-1-N-tert-butyl-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohex-4-ene-1,2-diamine?
(1S,2S)-1-N-tert-butyl-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohex-4-ene-1,2-diamine has a molecular weight of 264.33 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-N-tert-butyl-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohex-4-ene-1,2-diamine is sourced from PubChem (CID 134429382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).