N-propyl-3-(4,4,4-trifluorobutoxy)cyclohexan-1-amine

C13H24F3NO — CID 82789902

IUPACN-propyl-3-(4,4,4-trifluorobutoxy)cyclohexan-1-amine
SMILESCCCNC1CCCC(OCCCC(F)(F)F)C1
InChIInChI=1S/C13H24F3NO/c1-2-8-17-11-5-3-6-12(10-11)18-9-4-7-13(14,15)16/h11-12,17H,2-10H2,1H3
InChIKeyJKPHXRMPLNRNMQ-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.66
Rot. Bonds7

About N-propyl-3-(4,4,4-trifluorobutoxy)cyclohexan-1-amine

N-propyl-3-(4,4,4-trifluorobutoxy)cyclohexan-1-amine (PubChem CID 82789902) has the molecular formula C13H24F3NO and a molecular weight of 267.33 g/mol. Its IUPAC name is N-propyl-3-(4,4,4-trifluorobutoxy)cyclohexan-1-amine.

Molecular Properties

Compound NameN-propyl-3-(4,4,4-trifluorobutoxy)cyclohexan-1-amine
PubChem CID82789902
Molecular FormulaC13H24F3NO
Molecular Weight267.33 g/mol
Exact Mass267.18
IUPAC NameN-propyl-3-(4,4,4-trifluorobutoxy)cyclohexan-1-amine
SMILESCCCNC1CCCC(OCCCC(F)(F)F)C1
InChIInChI=1S/C13H24F3NO/c1-2-8-17-11-5-3-6-12(10-11)18-9-4-7-13(14,15)16/h11-12,17H,2-10H2,1H3
InChIKeyJKPHXRMPLNRNMQ-UHFFFAOYSA-N
XLogP3.66
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.66
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-propyl-3-(4,4,4-trifluorobutoxy)cyclohexan-1-amine?
The IUPAC name of N-propyl-3-(4,4,4-trifluorobutoxy)cyclohexan-1-amine (CID 82789902) is N-propyl-3-(4,4,4-trifluorobutoxy)cyclohexan-1-amine.
What is the SMILES notation for N-propyl-3-(4,4,4-trifluorobutoxy)cyclohexan-1-amine?
The canonical SMILES for N-propyl-3-(4,4,4-trifluorobutoxy)cyclohexan-1-amine is CCCNC1CCCC(OCCCC(F)(F)F)C1.
What is the InChIKey of N-propyl-3-(4,4,4-trifluorobutoxy)cyclohexan-1-amine?
The InChIKey is JKPHXRMPLNRNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3NO/c1-2-8-17-11-5-3-6-12(10-11)18-9-4-7-13(14,15)16/h11-12,17H,2-10H2,1H3.
What are the key properties of N-propyl-3-(4,4,4-trifluorobutoxy)cyclohexan-1-amine?
N-propyl-3-(4,4,4-trifluorobutoxy)cyclohexan-1-amine has a molecular weight of 267.33 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-3-(4,4,4-trifluorobutoxy)cyclohexan-1-amine is sourced from PubChem (CID 82789902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).