N-[[1-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]propan-1-amine

C12H22F3NO — CID 55036485

IUPACN-[[1-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]propan-1-amine
SMILESCCCNCC1(OCC(F)(F)F)CCCCC1
InChIInChI=1S/C12H22F3NO/c1-2-8-16-9-11(6-4-3-5-7-11)17-10-12(13,14)15/h16H,2-10H2,1H3
InChIKeyCOHXNWNVEOFVLX-UHFFFAOYSA-N
MW253.31 g/mol
LogP3.27
Rot. Bonds6

About N-[[1-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]propan-1-amine

N-[[1-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]propan-1-amine (PubChem CID 55036485) has the molecular formula C12H22F3NO and a molecular weight of 253.31 g/mol. Its IUPAC name is N-[[1-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]propan-1-amine
PubChem CID55036485
Molecular FormulaC12H22F3NO
Molecular Weight253.31 g/mol
Exact Mass253.17
IUPAC NameN-[[1-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]propan-1-amine
SMILESCCCNCC1(OCC(F)(F)F)CCCCC1
InChIInChI=1S/C12H22F3NO/c1-2-8-16-9-11(6-4-3-5-7-11)17-10-12(13,14)15/h16H,2-10H2,1H3
InChIKeyCOHXNWNVEOFVLX-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-[[1-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]propan-1-amine (CID 55036485) is N-[[1-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]propan-1-amine is CCCNCC1(OCC(F)(F)F)CCCCC1.
What is the InChIKey of N-[[1-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]propan-1-amine?
The InChIKey is COHXNWNVEOFVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO/c1-2-8-16-9-11(6-4-3-5-7-11)17-10-12(13,14)15/h16H,2-10H2,1H3.
What are the key properties of N-[[1-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]propan-1-amine?
N-[[1-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]propan-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-[[1-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]propan-1-amine is sourced from PubChem (CID 55036485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).