[4-methyl-1-(4,4,4-trifluorobutoxy)cyclohexyl]methanamine

C12H22F3NO — CID 115512975

IUPAC[4-methyl-1-(4,4,4-trifluorobutoxy)cyclohexyl]methanamine
SMILESCC1CCC(CN)(OCCCC(F)(F)F)CC1
InChIInChI=1S/C12H22F3NO/c1-10-3-6-11(9-16,7-4-10)17-8-2-5-12(13,14)15/h10H,2-9,16H2,1H3
InChIKeyJKTKZCRPRTWEDK-UHFFFAOYSA-N
MW253.31 g/mol
LogP3.25
Rot. Bonds5

About [4-methyl-1-(4,4,4-trifluorobutoxy)cyclohexyl]methanamine

[4-methyl-1-(4,4,4-trifluorobutoxy)cyclohexyl]methanamine (PubChem CID 115512975) has the molecular formula C12H22F3NO and a molecular weight of 253.31 g/mol. Its IUPAC name is [4-methyl-1-(4,4,4-trifluorobutoxy)cyclohexyl]methanamine.

Molecular Properties

Compound Name[4-methyl-1-(4,4,4-trifluorobutoxy)cyclohexyl]methanamine
PubChem CID115512975
Molecular FormulaC12H22F3NO
Molecular Weight253.31 g/mol
Exact Mass253.17
IUPAC Name[4-methyl-1-(4,4,4-trifluorobutoxy)cyclohexyl]methanamine
SMILESCC1CCC(CN)(OCCCC(F)(F)F)CC1
InChIInChI=1S/C12H22F3NO/c1-10-3-6-11(9-16,7-4-10)17-8-2-5-12(13,14)15/h10H,2-9,16H2,1H3
InChIKeyJKTKZCRPRTWEDK-UHFFFAOYSA-N
XLogP3.25
TPSA35.25 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 ≤ 53.25
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

[1-(3-methoxy-3-methylbutoxy)-4-methylcyclohexyl]methanamine
CID 103032500
[4-tert-butyl-1-(3-fluoropropoxy)cyclohexyl]methanamine
CID 81105509
[1-(3,3-dimethylbutoxy)-3-methylcyclopentyl]methanamine
CID 65052054
3-[1-(aminomethyl)-4-(trifluoromethyl)cyclohexyl]oxypropan-1-ol
CID 103377271
[1-(3-ethylsulfonylpropoxy)-3-methylcyclopentyl]methanamine
CID 65093753
[4-propyl-1-(2,2,2-trifluoroethoxy)cyclohexyl]methanamine
CID 55036534
(4-tert-butyl-1-octoxycyclohexyl)methanamine
CID 63475910
[4-methyl-1-[[4-(trifluoromethyl)phenyl]methoxy]cyclohexyl]methanamine
CID 65050673
[1-(3-fluoropropoxy)-4,4-dimethylcyclohexyl]methanamine
CID 81107245
N-[[4-methyl-1-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]propan-1-amine
CID 62110752
1-(aminomethyl)-4-methyl-N-propyl-N-(4,4,4-trifluorobutyl)cyclohexan-1-amine
CID 115513355
[1-(4-methoxybutoxy)-4-propylcyclohexyl]methanamine
CID 113436771

Frequently Asked Questions

What is the IUPAC name of [4-methyl-1-(4,4,4-trifluorobutoxy)cyclohexyl]methanamine?
The IUPAC name of [4-methyl-1-(4,4,4-trifluorobutoxy)cyclohexyl]methanamine (CID 115512975) is [4-methyl-1-(4,4,4-trifluorobutoxy)cyclohexyl]methanamine.
What is the SMILES notation for [4-methyl-1-(4,4,4-trifluorobutoxy)cyclohexyl]methanamine?
The canonical SMILES for [4-methyl-1-(4,4,4-trifluorobutoxy)cyclohexyl]methanamine is CC1CCC(CN)(OCCCC(F)(F)F)CC1.
What is the InChIKey of [4-methyl-1-(4,4,4-trifluorobutoxy)cyclohexyl]methanamine?
The InChIKey is JKTKZCRPRTWEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO/c1-10-3-6-11(9-16,7-4-10)17-8-2-5-12(13,14)15/h10H,2-9,16H2,1H3.
What are the key properties of [4-methyl-1-(4,4,4-trifluorobutoxy)cyclohexyl]methanamine?
[4-methyl-1-(4,4,4-trifluorobutoxy)cyclohexyl]methanamine has a molecular weight of 253.31 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-1-(4,4,4-trifluorobutoxy)cyclohexyl]methanamine is sourced from PubChem (CID 115512975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).