N-propyl-3-(4,4,4-trifluorobutoxy)spiro[3.5]nonan-1-amine

C16H28F3NO — CID 82783591

IUPACN-propyl-3-(4,4,4-trifluorobutoxy)spiro[3.5]nonan-1-amine
SMILESCCCNC1CC(OCCCC(F)(F)F)C12CCCCC2
InChIInChI=1S/C16H28F3NO/c1-2-10-20-13-12-14(15(13)7-4-3-5-8-15)21-11-6-9-16(17,18)19/h13-14,20H,2-12H2,1H3
InChIKeyBSLMMULQIBQOCG-UHFFFAOYSA-N
MW307.40 g/mol
LogP4.44
Rot. Bonds7

About N-propyl-3-(4,4,4-trifluorobutoxy)spiro[3.5]nonan-1-amine

N-propyl-3-(4,4,4-trifluorobutoxy)spiro[3.5]nonan-1-amine (PubChem CID 82783591) has the molecular formula C16H28F3NO and a molecular weight of 307.40 g/mol. Its IUPAC name is N-propyl-3-(4,4,4-trifluorobutoxy)spiro[3.5]nonan-1-amine.

Molecular Properties

Compound NameN-propyl-3-(4,4,4-trifluorobutoxy)spiro[3.5]nonan-1-amine
PubChem CID82783591
Molecular FormulaC16H28F3NO
Molecular Weight307.40 g/mol
Exact Mass307.21
IUPAC NameN-propyl-3-(4,4,4-trifluorobutoxy)spiro[3.5]nonan-1-amine
SMILESCCCNC1CC(OCCCC(F)(F)F)C12CCCCC2
InChIInChI=1S/C16H28F3NO/c1-2-10-20-13-12-14(15(13)7-4-3-5-8-15)21-11-6-9-16(17,18)19/h13-14,20H,2-12H2,1H3
InChIKeyBSLMMULQIBQOCG-UHFFFAOYSA-N
XLogP4.44
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 54.44
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)spiro[3.5]nonan-1-amine?
The IUPAC name of N-propyl-3-(4,4,4-trifluorobutoxy)spiro[3.5]nonan-1-amine (CID 82783591) is N-propyl-3-(4,4,4-trifluorobutoxy)spiro[3.5]nonan-1-amine.
What is the SMILES notation for N-propyl-3-(4,4,4-trifluorobutoxy)spiro[3.5]nonan-1-amine?
The canonical SMILES for N-propyl-3-(4,4,4-trifluorobutoxy)spiro[3.5]nonan-1-amine is CCCNC1CC(OCCCC(F)(F)F)C12CCCCC2.
What is the InChIKey of N-propyl-3-(4,4,4-trifluorobutoxy)spiro[3.5]nonan-1-amine?
The InChIKey is BSLMMULQIBQOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F3NO/c1-2-10-20-13-12-14(15(13)7-4-3-5-8-15)21-11-6-9-16(17,18)19/h13-14,20H,2-12H2,1H3.
What are the key properties of N-propyl-3-(4,4,4-trifluorobutoxy)spiro[3.5]nonan-1-amine?
N-propyl-3-(4,4,4-trifluorobutoxy)spiro[3.5]nonan-1-amine has a molecular weight of 307.40 g/mol, XLogP of 4.44, 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)spiro[3.5]nonan-1-amine is sourced from PubChem (CID 82783591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).