2-propan-2-yl-N-(4,4,4-trifluorobutyl)oxan-4-amine

C12H22F3NO — CID 115516555

IUPAC2-propan-2-yl-N-(4,4,4-trifluorobutyl)oxan-4-amine
SMILESCC(C)C1CC(NCCCC(F)(F)F)CCO1
InChIInChI=1S/C12H22F3NO/c1-9(2)11-8-10(4-7-17-11)16-6-3-5-12(13,14)15/h9-11,16H,3-8H2,1-2H3
InChIKeyWQQUAAXUXKREDN-UHFFFAOYSA-N
MW253.31 g/mol
LogP3.12
Rot. Bonds5

About 2-propan-2-yl-N-(4,4,4-trifluorobutyl)oxan-4-amine

2-propan-2-yl-N-(4,4,4-trifluorobutyl)oxan-4-amine (PubChem CID 115516555) has the molecular formula C12H22F3NO and a molecular weight of 253.31 g/mol. Its IUPAC name is 2-propan-2-yl-N-(4,4,4-trifluorobutyl)oxan-4-amine.

Molecular Properties

Compound Name2-propan-2-yl-N-(4,4,4-trifluorobutyl)oxan-4-amine
PubChem CID115516555
Molecular FormulaC12H22F3NO
Molecular Weight253.31 g/mol
Exact Mass253.17
IUPAC Name2-propan-2-yl-N-(4,4,4-trifluorobutyl)oxan-4-amine
SMILESCC(C)C1CC(NCCCC(F)(F)F)CCO1
InChIInChI=1S/C12H22F3NO/c1-9(2)11-8-10(4-7-17-11)16-6-3-5-12(13,14)15/h9-11,16H,3-8H2,1-2H3
InChIKeyWQQUAAXUXKREDN-UHFFFAOYSA-N
XLogP3.12
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 53.12
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

2,6-dimethyl-N-[[2-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]oxan-4-amine
CID 75445090
2-cyclopropyl-N-[3-(trifluoromethyl)cyclohexyl]oxan-4-amine
CID 121523407
(2S)-3,3-difluoro-4-[(2R,5S)-5-methyloxan-2-yl]butan-2-amine
CID 134353026
4-[5-(2,2,2-Trifluoroethoxy)pentyl]piperidine
CID 142825207
N-[[6-(trifluoromethyl)oxan-3-yl]methyl]ethanamine
CID 156872224
2-[2-[(4,4-difluorocyclohexyl)amino]propyl]-N-methyl-4-(trifluoromethyl)oxan-4-amine
CID 169587954
3-(Difluoromethoxymethyl)-2-propan-2-ylpiperidine
CID 170771809
4-(Difluoromethoxy)-2-propan-2-ylpiperidine
CID 170772139
3,3-Difluoro-6-(methoxymethyl)-2-propan-2-ylpiperidine;molecular hydrogen
CID 171531442
N-(2-methylpentyl)-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
CID 43748953
N-(5-methylhexan-2-yl)-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
CID 43748971
N-(4-methylpentan-2-yl)-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
CID 43748982

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-N-(4,4,4-trifluorobutyl)oxan-4-amine?
The IUPAC name of 2-propan-2-yl-N-(4,4,4-trifluorobutyl)oxan-4-amine (CID 115516555) is 2-propan-2-yl-N-(4,4,4-trifluorobutyl)oxan-4-amine.
What is the SMILES notation for 2-propan-2-yl-N-(4,4,4-trifluorobutyl)oxan-4-amine?
The canonical SMILES for 2-propan-2-yl-N-(4,4,4-trifluorobutyl)oxan-4-amine is CC(C)C1CC(NCCCC(F)(F)F)CCO1.
What is the InChIKey of 2-propan-2-yl-N-(4,4,4-trifluorobutyl)oxan-4-amine?
The InChIKey is WQQUAAXUXKREDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO/c1-9(2)11-8-10(4-7-17-11)16-6-3-5-12(13,14)15/h9-11,16H,3-8H2,1-2H3.
What are the key properties of 2-propan-2-yl-N-(4,4,4-trifluorobutyl)oxan-4-amine?
2-propan-2-yl-N-(4,4,4-trifluorobutyl)oxan-4-amine has a molecular weight of 253.31 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-N-(4,4,4-trifluorobutyl)oxan-4-amine is sourced from PubChem (CID 115516555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).