N-[3-(4-aminocyclohexyl)oxypropyl]-3,3,3-trifluoropropanamide

C12H21F3N2O2 — CID 63869813

IUPACN-[3-(4-aminocyclohexyl)oxypropyl]-3,3,3-trifluoropropanamide
SMILESNC1CCC(OCCCNC(=O)CC(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2O2/c13-12(14,15)8-11(18)17-6-1-7-19-10-4-2-9(16)3-5-10/h9-10H,1-8,16H2,(H,17,18)
InChIKeyMBVCBZCCCDVUSW-UHFFFAOYSA-N
MW282.31 g/mol
LogP1.73
Rot. Bonds6

About N-[3-(4-aminocyclohexyl)oxypropyl]-3,3,3-trifluoropropanamide

N-[3-(4-aminocyclohexyl)oxypropyl]-3,3,3-trifluoropropanamide (PubChem CID 63869813) has the molecular formula C12H21F3N2O2 and a molecular weight of 282.31 g/mol. Its IUPAC name is N-[3-(4-aminocyclohexyl)oxypropyl]-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-[3-(4-aminocyclohexyl)oxypropyl]-3,3,3-trifluoropropanamide
PubChem CID63869813
Molecular FormulaC12H21F3N2O2
Molecular Weight282.31 g/mol
Exact Mass282.16
IUPAC NameN-[3-(4-aminocyclohexyl)oxypropyl]-3,3,3-trifluoropropanamide
SMILESNC1CCC(OCCCNC(=O)CC(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2O2/c13-12(14,15)8-11(18)17-6-1-7-19-10-4-2-9(16)3-5-10/h9-10H,1-8,16H2,(H,17,18)
InChIKeyMBVCBZCCCDVUSW-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-[3-(4-aminocyclohexyl)oxypropyl]-3,3,3-trifluoropropanamide?
The IUPAC name of N-[3-(4-aminocyclohexyl)oxypropyl]-3,3,3-trifluoropropanamide (CID 63869813) is N-[3-(4-aminocyclohexyl)oxypropyl]-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-[3-(4-aminocyclohexyl)oxypropyl]-3,3,3-trifluoropropanamide?
The canonical SMILES for N-[3-(4-aminocyclohexyl)oxypropyl]-3,3,3-trifluoropropanamide is NC1CCC(OCCCNC(=O)CC(F)(F)F)CC1.
What is the InChIKey of N-[3-(4-aminocyclohexyl)oxypropyl]-3,3,3-trifluoropropanamide?
The InChIKey is MBVCBZCCCDVUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O2/c13-12(14,15)8-11(18)17-6-1-7-19-10-4-2-9(16)3-5-10/h9-10H,1-8,16H2,(H,17,18).
What are the key properties of N-[3-(4-aminocyclohexyl)oxypropyl]-3,3,3-trifluoropropanamide?
N-[3-(4-aminocyclohexyl)oxypropyl]-3,3,3-trifluoropropanamide 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-[3-(4-aminocyclohexyl)oxypropyl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 63869813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).