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

C9H15F3N2 — CID 134438056

IUPAC(1S,2S)-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]1N
InChIInChI=1S/C9H15F3N2/c1-14(2)8-5-6(9(10,11)12)3-4-7(8)13/h3,7-8H,4-5,13H2,1-2H3/t7-,8-/m0/s1
InChIKeyBUOOTIQFZFHNNY-YUMQZZPRSA-N
MW208.23 g/mol
LogP1.53
Rot. Bonds1

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

(1S,2S)-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohex-4-ene-1,2-diamine (PubChem CID 134438056) has the molecular formula C9H15F3N2 and a molecular weight of 208.23 g/mol. Its IUPAC name is (1S,2S)-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohex-4-ene-1,2-diamine.

Molecular Properties

Compound Name(1S,2S)-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohex-4-ene-1,2-diamine
PubChem CID134438056
Molecular FormulaC9H15F3N2
Molecular Weight208.23 g/mol
Exact Mass208.12
IUPAC Name(1S,2S)-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]1N
InChIInChI=1S/C9H15F3N2/c1-14(2)8-5-6(9(10,11)12)3-4-7(8)13/h3,7-8H,4-5,13H2,1-2H3/t7-,8-/m0/s1
InChIKeyBUOOTIQFZFHNNY-YUMQZZPRSA-N
XLogP1.53
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 51.53
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)-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohex-4-ene-1,2-diamine?
The IUPAC name of (1S,2S)-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohex-4-ene-1,2-diamine (CID 134438056) is (1S,2S)-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohex-4-ene-1,2-diamine.
What is the SMILES notation for (1S,2S)-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohex-4-ene-1,2-diamine?
The canonical SMILES for (1S,2S)-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]1N.
What is the InChIKey of (1S,2S)-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohex-4-ene-1,2-diamine?
The InChIKey is BUOOTIQFZFHNNY-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H15F3N2/c1-14(2)8-5-6(9(10,11)12)3-4-7(8)13/h3,7-8H,4-5,13H2,1-2H3/t7-,8-/m0/s1.
What are the key properties of (1S,2S)-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohex-4-ene-1,2-diamine?
(1S,2S)-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohex-4-ene-1,2-diamine has a molecular weight of 208.23 g/mol, XLogP of 1.53, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohex-4-ene-1,2-diamine is sourced from PubChem (CID 134438056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).