(1S,2S,4S)-2-N-(azetidin-3-yl)-1-N-tert-butyl-2-N-methyl-4-(trifluoromethyl)cyclohexane-1,2-diamine

C15H28F3N3 — CID 134429479

IUPAC(1S,2S,4S)-2-N-(azetidin-3-yl)-1-N-tert-butyl-2-N-methyl-4-(trifluoromethyl)cyclohexane-1,2-diamine
SMILESCN(C1CNC1)[C@H]1C[C@@H](C(F)(F)F)CC[C@@H]1NC(C)(C)C
InChIInChI=1S/C15H28F3N3/c1-14(2,3)20-12-6-5-10(15(16,17)18)7-13(12)21(4)11-8-19-9-11/h10-13,19-20H,5-9H2,1-4H3/t10-,12-,13-/m0/s1
InChIKeyZEHCELOOPWMOES-DRZSPHRISA-N
MW307.40 g/mol
LogP2.38
Rot. Bonds3

About (1S,2S,4S)-2-N-(azetidin-3-yl)-1-N-tert-butyl-2-N-methyl-4-(trifluoromethyl)cyclohexane-1,2-diamine

(1S,2S,4S)-2-N-(azetidin-3-yl)-1-N-tert-butyl-2-N-methyl-4-(trifluoromethyl)cyclohexane-1,2-diamine (PubChem CID 134429479) has the molecular formula C15H28F3N3 and a molecular weight of 307.40 g/mol. Its IUPAC name is (1S,2S,4S)-2-N-(azetidin-3-yl)-1-N-tert-butyl-2-N-methyl-4-(trifluoromethyl)cyclohexane-1,2-diamine.

Molecular Properties

Compound Name(1S,2S,4S)-2-N-(azetidin-3-yl)-1-N-tert-butyl-2-N-methyl-4-(trifluoromethyl)cyclohexane-1,2-diamine
PubChem CID134429479
Molecular FormulaC15H28F3N3
Molecular Weight307.40 g/mol
Exact Mass307.22
IUPAC Name(1S,2S,4S)-2-N-(azetidin-3-yl)-1-N-tert-butyl-2-N-methyl-4-(trifluoromethyl)cyclohexane-1,2-diamine
SMILESCN(C1CNC1)[C@H]1C[C@@H](C(F)(F)F)CC[C@@H]1NC(C)(C)C
InChIInChI=1S/C15H28F3N3/c1-14(2,3)20-12-6-5-10(15(16,17)18)7-13(12)21(4)11-8-19-9-11/h10-13,19-20H,5-9H2,1-4H3/t10-,12-,13-/m0/s1
InChIKeyZEHCELOOPWMOES-DRZSPHRISA-N
XLogP2.38
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-2-N-(azetidin-3-yl)-1-N-tert-butyl-2-N-methyl-4-(trifluoromethyl)cyclohexane-1,2-diamine?
The IUPAC name of (1S,2S,4S)-2-N-(azetidin-3-yl)-1-N-tert-butyl-2-N-methyl-4-(trifluoromethyl)cyclohexane-1,2-diamine (CID 134429479) is (1S,2S,4S)-2-N-(azetidin-3-yl)-1-N-tert-butyl-2-N-methyl-4-(trifluoromethyl)cyclohexane-1,2-diamine.
What is the SMILES notation for (1S,2S,4S)-2-N-(azetidin-3-yl)-1-N-tert-butyl-2-N-methyl-4-(trifluoromethyl)cyclohexane-1,2-diamine?
The canonical SMILES for (1S,2S,4S)-2-N-(azetidin-3-yl)-1-N-tert-butyl-2-N-methyl-4-(trifluoromethyl)cyclohexane-1,2-diamine is CN(C1CNC1)[C@H]1C[C@@H](C(F)(F)F)CC[C@@H]1NC(C)(C)C.
What is the InChIKey of (1S,2S,4S)-2-N-(azetidin-3-yl)-1-N-tert-butyl-2-N-methyl-4-(trifluoromethyl)cyclohexane-1,2-diamine?
The InChIKey is ZEHCELOOPWMOES-DRZSPHRISA-N. The full InChI is InChI=1S/C15H28F3N3/c1-14(2,3)20-12-6-5-10(15(16,17)18)7-13(12)21(4)11-8-19-9-11/h10-13,19-20H,5-9H2,1-4H3/t10-,12-,13-/m0/s1.
What are the key properties of (1S,2S,4S)-2-N-(azetidin-3-yl)-1-N-tert-butyl-2-N-methyl-4-(trifluoromethyl)cyclohexane-1,2-diamine?
(1S,2S,4S)-2-N-(azetidin-3-yl)-1-N-tert-butyl-2-N-methyl-4-(trifluoromethyl)cyclohexane-1,2-diamine has a molecular weight of 307.40 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-2-N-(azetidin-3-yl)-1-N-tert-butyl-2-N-methyl-4-(trifluoromethyl)cyclohexane-1,2-diamine is sourced from PubChem (CID 134429479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).