N-butyl-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine

C12H22F3NO — CID 43435241

IUPACN-butyl-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
SMILESCCCCNC1CCCC(OCC(F)(F)F)C1
InChIInChI=1S/C12H22F3NO/c1-2-3-7-16-10-5-4-6-11(8-10)17-9-12(13,14)15/h10-11,16H,2-9H2,1H3
InChIKeyGWEJPZMBJZTIMA-UHFFFAOYSA-N
MW253.31 g/mol
LogP3.27
Rot. Bonds6

About N-butyl-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine

N-butyl-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine (PubChem CID 43435241) has the molecular formula C12H22F3NO and a molecular weight of 253.31 g/mol. Its IUPAC name is N-butyl-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine.

Molecular Properties

Compound NameN-butyl-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
PubChem CID43435241
Molecular FormulaC12H22F3NO
Molecular Weight253.31 g/mol
Exact Mass253.17
IUPAC NameN-butyl-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
SMILESCCCCNC1CCCC(OCC(F)(F)F)C1
InChIInChI=1S/C12H22F3NO/c1-2-3-7-16-10-5-4-6-11(8-10)17-9-12(13,14)15/h10-11,16H,2-9H2,1H3
InChIKeyGWEJPZMBJZTIMA-UHFFFAOYSA-N
XLogP3.27
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-butyl-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine?
The IUPAC name of N-butyl-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine (CID 43435241) is N-butyl-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine.
What is the SMILES notation for N-butyl-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine?
The canonical SMILES for N-butyl-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine is CCCCNC1CCCC(OCC(F)(F)F)C1.
What is the InChIKey of N-butyl-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine?
The InChIKey is GWEJPZMBJZTIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO/c1-2-3-7-16-10-5-4-6-11(8-10)17-9-12(13,14)15/h10-11,16H,2-9H2,1H3.
What are the key properties of N-butyl-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine?
N-butyl-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine has a molecular weight of 253.31 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine is sourced from PubChem (CID 43435241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).