4,4,4-trifluoro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)butan-1-amine

C13H22F3NO — CID 102897658

IUPAC4,4,4-trifluoro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)butan-1-amine
SMILESFC(F)(F)CCCNCC1CCC2(CCCC2)O1
InChIInChI=1S/C13H22F3NO/c14-13(15,16)7-3-9-17-10-11-4-8-12(18-11)5-1-2-6-12/h11,17H,1-10H2
InChIKeyPLBGHPAJFFRKNY-UHFFFAOYSA-N
MW265.32 g/mol
LogP3.41
Rot. Bonds5

About 4,4,4-trifluoro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)butan-1-amine

4,4,4-trifluoro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)butan-1-amine (PubChem CID 102897658) has the molecular formula C13H22F3NO and a molecular weight of 265.32 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)butan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)butan-1-amine
PubChem CID102897658
Molecular FormulaC13H22F3NO
Molecular Weight265.32 g/mol
Exact Mass265.17
IUPAC Name4,4,4-trifluoro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)butan-1-amine
SMILESFC(F)(F)CCCNCC1CCC2(CCCC2)O1
InChIInChI=1S/C13H22F3NO/c14-13(15,16)7-3-9-17-10-11-4-8-12(18-11)5-1-2-6-12/h11,17H,1-10H2
InChIKeyPLBGHPAJFFRKNY-UHFFFAOYSA-N
XLogP3.41
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 53.41
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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Related Compounds

3,3-Difluoro-1-oxa-7-azaspiro[4.5]decane
CID 55280740
2-methoxy-N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]cyclopentyl]methyl]ethanamine
CID 62725213
N-[[1-(1,1,1-trifluoropropan-2-yloxy)cyclopentyl]methyl]ethanamine
CID 66275300
N-[[1-(1,1,1-trifluoropropan-2-yloxy)cyclopentyl]methyl]propan-1-amine
CID 66276159
4,4,4-trifluoro-N-methyl-1-(2-methyloxolan-2-yl)butan-1-amine
CID 80174783
N-ethyl-4,4,4-trifluoro-1-(2-methyloxolan-2-yl)butan-1-amine
CID 80174801
4,4,4-trifluoro-1-(2-methyloxolan-2-yl)-N-propylbutan-1-amine
CID 80175005
1-(4,4-difluorocyclohexyl)-N-(oxolan-2-ylmethyl)methanamine
CID 81931213
2,2,2-trifluoro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)ethanamine
CID 102896747
2,2,2-trifluoro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)ethanamine
CID 102896748
3,3,3-trifluoro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)propan-1-amine
CID 102897265
N-(1-oxaspiro[4.4]nonan-2-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine
CID 102897298

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)butan-1-amine?
The IUPAC name of 4,4,4-trifluoro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)butan-1-amine (CID 102897658) is 4,4,4-trifluoro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)butan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)butan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)butan-1-amine is FC(F)(F)CCCNCC1CCC2(CCCC2)O1.
What is the InChIKey of 4,4,4-trifluoro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)butan-1-amine?
The InChIKey is PLBGHPAJFFRKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO/c14-13(15,16)7-3-9-17-10-11-4-8-12(18-11)5-1-2-6-12/h11,17H,1-10H2.
What are the key properties of 4,4,4-trifluoro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)butan-1-amine?
4,4,4-trifluoro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)butan-1-amine has a molecular weight of 265.32 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)butan-1-amine is sourced from PubChem (CID 102897658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).