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

C10H18F3NO2 — CID 28819193

IUPAC(1S,2S,5R)-2-(2-methoxyethoxy)-5-(trifluoromethyl)cyclohexan-1-amine
SMILESCOCCO[C@H]1CC[C@@H](C(F)(F)F)C[C@@H]1N
InChIInChI=1S/C10H18F3NO2/c1-15-4-5-16-9-3-2-7(6-8(9)14)10(11,12)13/h7-9H,2-6,14H2,1H3/t7-,8+,9+/m1/s1
InChIKeyBTHKLTHNADHFKV-VGMNWLOBSA-N
MW241.25 g/mol
LogP1.71
Rot. Bonds4

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

(1S,2S,5R)-2-(2-methoxyethoxy)-5-(trifluoromethyl)cyclohexan-1-amine (PubChem CID 28819193) has the molecular formula C10H18F3NO2 and a molecular weight of 241.25 g/mol. Its IUPAC name is (1S,2S,5R)-2-(2-methoxyethoxy)-5-(trifluoromethyl)cyclohexan-1-amine.

Molecular Properties

Compound Name(1S,2S,5R)-2-(2-methoxyethoxy)-5-(trifluoromethyl)cyclohexan-1-amine
PubChem CID28819193
Molecular FormulaC10H18F3NO2
Molecular Weight241.25 g/mol
Exact Mass241.13
IUPAC Name(1S,2S,5R)-2-(2-methoxyethoxy)-5-(trifluoromethyl)cyclohexan-1-amine
SMILESCOCCO[C@H]1CC[C@@H](C(F)(F)F)C[C@@H]1N
InChIInChI=1S/C10H18F3NO2/c1-15-4-5-16-9-3-2-7(6-8(9)14)10(11,12)13/h7-9H,2-6,14H2,1H3/t7-,8+,9+/m1/s1
InChIKeyBTHKLTHNADHFKV-VGMNWLOBSA-N
XLogP1.71
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-2-(2-methoxyethoxy)-5-(trifluoromethyl)cyclohexan-1-amine?
The IUPAC name of (1S,2S,5R)-2-(2-methoxyethoxy)-5-(trifluoromethyl)cyclohexan-1-amine (CID 28819193) is (1S,2S,5R)-2-(2-methoxyethoxy)-5-(trifluoromethyl)cyclohexan-1-amine.
What is the SMILES notation for (1S,2S,5R)-2-(2-methoxyethoxy)-5-(trifluoromethyl)cyclohexan-1-amine?
The canonical SMILES for (1S,2S,5R)-2-(2-methoxyethoxy)-5-(trifluoromethyl)cyclohexan-1-amine is COCCO[C@H]1CC[C@@H](C(F)(F)F)C[C@@H]1N.
What is the InChIKey of (1S,2S,5R)-2-(2-methoxyethoxy)-5-(trifluoromethyl)cyclohexan-1-amine?
The InChIKey is BTHKLTHNADHFKV-VGMNWLOBSA-N. The full InChI is InChI=1S/C10H18F3NO2/c1-15-4-5-16-9-3-2-7(6-8(9)14)10(11,12)13/h7-9H,2-6,14H2,1H3/t7-,8+,9+/m1/s1.
What are the key properties of (1S,2S,5R)-2-(2-methoxyethoxy)-5-(trifluoromethyl)cyclohexan-1-amine?
(1S,2S,5R)-2-(2-methoxyethoxy)-5-(trifluoromethyl)cyclohexan-1-amine has a molecular weight of 241.25 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-2-(2-methoxyethoxy)-5-(trifluoromethyl)cyclohexan-1-amine is sourced from PubChem (CID 28819193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).