(1S,2S,4R)-2-N-tert-butyl-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine

C13H25F3N2 — CID 146526669

IUPAC(1S,2S,4R)-2-N-tert-butyl-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine
SMILESCN(C)[C@H]1CC[C@@H](C(F)(F)F)C[C@@H]1NC(C)(C)C
InChIInChI=1S/C13H25F3N2/c1-12(2,3)17-10-8-9(13(14,15)16)6-7-11(10)18(4)5/h9-11,17H,6-8H2,1-5H3/t9-,10+,11+/m1/s1
InChIKeyLHSGTYYWXSVGJL-VWYCJHECSA-N
MW266.35 g/mol
LogP3.04
Rot. Bonds2

About (1S,2S,4R)-2-N-tert-butyl-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine

(1S,2S,4R)-2-N-tert-butyl-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine (PubChem CID 146526669) has the molecular formula C13H25F3N2 and a molecular weight of 266.35 g/mol. Its IUPAC name is (1S,2S,4R)-2-N-tert-butyl-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine.

Molecular Properties

Compound Name(1S,2S,4R)-2-N-tert-butyl-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine
PubChem CID146526669
Molecular FormulaC13H25F3N2
Molecular Weight266.35 g/mol
Exact Mass266.20
IUPAC Name(1S,2S,4R)-2-N-tert-butyl-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine
SMILESCN(C)[C@H]1CC[C@@H](C(F)(F)F)C[C@@H]1NC(C)(C)C
InChIInChI=1S/C13H25F3N2/c1-12(2,3)17-10-8-9(13(14,15)16)6-7-11(10)18(4)5/h9-11,17H,6-8H2,1-5H3/t9-,10+,11+/m1/s1
InChIKeyLHSGTYYWXSVGJL-VWYCJHECSA-N
XLogP3.04
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-2-N-tert-butyl-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine?
The IUPAC name of (1S,2S,4R)-2-N-tert-butyl-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine (CID 146526669) is (1S,2S,4R)-2-N-tert-butyl-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine.
What is the SMILES notation for (1S,2S,4R)-2-N-tert-butyl-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine?
The canonical SMILES for (1S,2S,4R)-2-N-tert-butyl-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine is CN(C)[C@H]1CC[C@@H](C(F)(F)F)C[C@@H]1NC(C)(C)C.
What is the InChIKey of (1S,2S,4R)-2-N-tert-butyl-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine?
The InChIKey is LHSGTYYWXSVGJL-VWYCJHECSA-N. The full InChI is InChI=1S/C13H25F3N2/c1-12(2,3)17-10-8-9(13(14,15)16)6-7-11(10)18(4)5/h9-11,17H,6-8H2,1-5H3/t9-,10+,11+/m1/s1.
What are the key properties of (1S,2S,4R)-2-N-tert-butyl-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine?
(1S,2S,4R)-2-N-tert-butyl-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine has a molecular weight of 266.35 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R)-2-N-tert-butyl-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine is sourced from PubChem (CID 146526669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).