N-[1-(aminomethyl)cyclohexyl]-3-(2,2,2-trifluoroethoxy)propanamide

C12H21F3N2O2 — CID 103212916

IUPACN-[1-(aminomethyl)cyclohexyl]-3-(2,2,2-trifluoroethoxy)propanamide
SMILESNCC1(NC(=O)CCOCC(F)(F)F)CCCCC1
InChIInChI=1S/C12H21F3N2O2/c13-12(14,15)9-19-7-4-10(18)17-11(8-16)5-2-1-3-6-11/h1-9,16H2,(H,17,18)
InChIKeyXLFDJMYULVXCMN-UHFFFAOYSA-N
MW282.31 g/mol
LogP1.73
Rot. Bonds6

About N-[1-(aminomethyl)cyclohexyl]-3-(2,2,2-trifluoroethoxy)propanamide

N-[1-(aminomethyl)cyclohexyl]-3-(2,2,2-trifluoroethoxy)propanamide (PubChem CID 103212916) has the molecular formula C12H21F3N2O2 and a molecular weight of 282.31 g/mol. Its IUPAC name is N-[1-(aminomethyl)cyclohexyl]-3-(2,2,2-trifluoroethoxy)propanamide.

Molecular Properties

Compound NameN-[1-(aminomethyl)cyclohexyl]-3-(2,2,2-trifluoroethoxy)propanamide
PubChem CID103212916
Molecular FormulaC12H21F3N2O2
Molecular Weight282.31 g/mol
Exact Mass282.16
IUPAC NameN-[1-(aminomethyl)cyclohexyl]-3-(2,2,2-trifluoroethoxy)propanamide
SMILESNCC1(NC(=O)CCOCC(F)(F)F)CCCCC1
InChIInChI=1S/C12H21F3N2O2/c13-12(14,15)9-19-7-4-10(18)17-11(8-16)5-2-1-3-6-11/h1-9,16H2,(H,17,18)
InChIKeyXLFDJMYULVXCMN-UHFFFAOYSA-N
XLogP1.73
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 51.73
H-Bond Donors ≤ 52
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 N-[1-(aminomethyl)cyclohexyl]-3-(2,2,2-trifluoroethoxy)propanamide?
The IUPAC name of N-[1-(aminomethyl)cyclohexyl]-3-(2,2,2-trifluoroethoxy)propanamide (CID 103212916) is N-[1-(aminomethyl)cyclohexyl]-3-(2,2,2-trifluoroethoxy)propanamide.
What is the SMILES notation for N-[1-(aminomethyl)cyclohexyl]-3-(2,2,2-trifluoroethoxy)propanamide?
The canonical SMILES for N-[1-(aminomethyl)cyclohexyl]-3-(2,2,2-trifluoroethoxy)propanamide is NCC1(NC(=O)CCOCC(F)(F)F)CCCCC1.
What is the InChIKey of N-[1-(aminomethyl)cyclohexyl]-3-(2,2,2-trifluoroethoxy)propanamide?
The InChIKey is XLFDJMYULVXCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O2/c13-12(14,15)9-19-7-4-10(18)17-11(8-16)5-2-1-3-6-11/h1-9,16H2,(H,17,18).
What are the key properties of N-[1-(aminomethyl)cyclohexyl]-3-(2,2,2-trifluoroethoxy)propanamide?
N-[1-(aminomethyl)cyclohexyl]-3-(2,2,2-trifluoroethoxy)propanamide has a molecular weight of 282.31 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(aminomethyl)cyclohexyl]-3-(2,2,2-trifluoroethoxy)propanamide is sourced from PubChem (CID 103212916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).