(1S,2S,5R)-2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)cyclohexan-1-amine

C9H13F6NO — CID 28820428

IUPAC(1S,2S,5R)-2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)cyclohexan-1-amine
SMILESN[C@H]1C[C@H](C(F)(F)F)CC[C@@H]1OCC(F)(F)F
InChIInChI=1S/C9H13F6NO/c10-8(11,12)4-17-7-2-1-5(3-6(7)16)9(13,14)15/h5-7H,1-4,16H2/t5-,6+,7+/m1/s1
InChIKeyXKHVFYVCXRSAJR-VQVTYTSYSA-N
MW265.20 g/mol
LogP2.62
Rot. Bonds2

About (1S,2S,5R)-2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)cyclohexan-1-amine

(1S,2S,5R)-2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)cyclohexan-1-amine (PubChem CID 28820428) has the molecular formula C9H13F6NO and a molecular weight of 265.20 g/mol. Its IUPAC name is (1S,2S,5R)-2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)cyclohexan-1-amine.

Molecular Properties

Compound Name(1S,2S,5R)-2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)cyclohexan-1-amine
PubChem CID28820428
Molecular FormulaC9H13F6NO
Molecular Weight265.20 g/mol
Exact Mass265.09
IUPAC Name(1S,2S,5R)-2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)cyclohexan-1-amine
SMILESN[C@H]1C[C@H](C(F)(F)F)CC[C@@H]1OCC(F)(F)F
InChIInChI=1S/C9H13F6NO/c10-8(11,12)4-17-7-2-1-5(3-6(7)16)9(13,14)15/h5-7H,1-4,16H2/t5-,6+,7+/m1/s1
InChIKeyXKHVFYVCXRSAJR-VQVTYTSYSA-N
XLogP2.62
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.20
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)cyclohexan-1-amine?
The IUPAC name of (1S,2S,5R)-2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)cyclohexan-1-amine (CID 28820428) is (1S,2S,5R)-2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)cyclohexan-1-amine.
What is the SMILES notation for (1S,2S,5R)-2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)cyclohexan-1-amine?
The canonical SMILES for (1S,2S,5R)-2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)cyclohexan-1-amine is N[C@H]1C[C@H](C(F)(F)F)CC[C@@H]1OCC(F)(F)F.
What is the InChIKey of (1S,2S,5R)-2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)cyclohexan-1-amine?
The InChIKey is XKHVFYVCXRSAJR-VQVTYTSYSA-N. The full InChI is InChI=1S/C9H13F6NO/c10-8(11,12)4-17-7-2-1-5(3-6(7)16)9(13,14)15/h5-7H,1-4,16H2/t5-,6+,7+/m1/s1.
What are the key properties of (1S,2S,5R)-2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)cyclohexan-1-amine?
(1S,2S,5R)-2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)cyclohexan-1-amine has a molecular weight of 265.20 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)cyclohexan-1-amine is sourced from PubChem (CID 28820428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).