N-[[3-methyl-1-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]propan-1-amine

C13H24F3NO — CID 55036636

IUPACN-[[3-methyl-1-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]propan-1-amine
SMILESCCCNCC1(OCC(F)(F)F)CCCC(C)C1
InChIInChI=1S/C13H24F3NO/c1-3-7-17-9-12(18-10-13(14,15)16)6-4-5-11(2)8-12/h11,17H,3-10H2,1-2H3
InChIKeyHNBAWDABDBKEDC-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.51
Rot. Bonds6

About N-[[3-methyl-1-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]propan-1-amine

N-[[3-methyl-1-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]propan-1-amine (PubChem CID 55036636) has the molecular formula C13H24F3NO and a molecular weight of 267.33 g/mol. Its IUPAC name is N-[[3-methyl-1-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-methyl-1-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]propan-1-amine
PubChem CID55036636
Molecular FormulaC13H24F3NO
Molecular Weight267.33 g/mol
Exact Mass267.18
IUPAC NameN-[[3-methyl-1-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]propan-1-amine
SMILESCCCNCC1(OCC(F)(F)F)CCCC(C)C1
InChIInChI=1S/C13H24F3NO/c1-3-7-17-9-12(18-10-13(14,15)16)6-4-5-11(2)8-12/h11,17H,3-10H2,1-2H3
InChIKeyHNBAWDABDBKEDC-UHFFFAOYSA-N
XLogP3.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.51
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-(Ethylaminomethyl)-3-(trifluoromethyl)cyclohexan-1-ol
CID 64758873
N-[[1-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]propan-1-amine
CID 55036485
N-[[4-methyl-1-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]propan-2-amine
CID 55036775
N-[[4-ethyl-1-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]ethanamine
CID 55036776
N-methyl-1-[4-propyl-1-(2,2,2-trifluoroethoxy)cyclohexyl]methanamine
CID 55036821
N-(2,2,2-trifluoroethyl)-2-(3,3,5-trimethylcyclohexyl)oxypropan-1-amine
CID 55093431
N,4-dipropyl-2-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
CID 61754694
N,4-dimethyl-2-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
CID 61754904
N-ethyl-4-methyl-2-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
CID 61755696
N-ethyl-4-propyl-2-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
CID 61756097
N,4-diethyl-2-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
CID 61756100
4-methyl-N-propyl-2-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
CID 61756702

Frequently Asked Questions

What is the IUPAC name of N-[[3-methyl-1-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-methyl-1-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]propan-1-amine (CID 55036636) is N-[[3-methyl-1-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-methyl-1-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-methyl-1-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]propan-1-amine is CCCNCC1(OCC(F)(F)F)CCCC(C)C1.
What is the InChIKey of N-[[3-methyl-1-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]propan-1-amine?
The InChIKey is HNBAWDABDBKEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3NO/c1-3-7-17-9-12(18-10-13(14,15)16)6-4-5-11(2)8-12/h11,17H,3-10H2,1-2H3.
What are the key properties of N-[[3-methyl-1-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]propan-1-amine?
N-[[3-methyl-1-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]propan-1-amine has a molecular weight of 267.33 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methyl-1-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]propan-1-amine is sourced from PubChem (CID 55036636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).