1-[4-tert-butyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexyl]-N-methylmethanamine

C16H30F3NO — CID 62723823

IUPAC1-[4-tert-butyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexyl]-N-methylmethanamine
SMILESCNCC1(CCOCC(F)(F)F)CCC(C(C)(C)C)CC1
InChIInChI=1S/C16H30F3NO/c1-14(2,3)13-5-7-15(8-6-13,11-20-4)9-10-21-12-16(17,18)19/h13,20H,5-12H2,1-4H3
InChIKeyQAQTVNMRTXQQHS-UHFFFAOYSA-N
MW309.42 g/mol
LogP4.40
Rot. Bonds6

About 1-[4-tert-butyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexyl]-N-methylmethanamine

1-[4-tert-butyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexyl]-N-methylmethanamine (PubChem CID 62723823) has the molecular formula C16H30F3NO and a molecular weight of 309.42 g/mol. Its IUPAC name is 1-[4-tert-butyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-tert-butyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexyl]-N-methylmethanamine
PubChem CID62723823
Molecular FormulaC16H30F3NO
Molecular Weight309.42 g/mol
Exact Mass309.23
IUPAC Name1-[4-tert-butyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexyl]-N-methylmethanamine
SMILESCNCC1(CCOCC(F)(F)F)CCC(C(C)(C)C)CC1
InChIInChI=1S/C16H30F3NO/c1-14(2,3)13-5-7-15(8-6-13,11-20-4)9-10-21-12-16(17,18)19/h13,20H,5-12H2,1-4H3
InChIKeyQAQTVNMRTXQQHS-UHFFFAOYSA-N
XLogP4.40
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 54.40
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 1-[4-tert-butyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexyl]-N-methylmethanamine?
The IUPAC name of 1-[4-tert-butyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexyl]-N-methylmethanamine (CID 62723823) is 1-[4-tert-butyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexyl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-tert-butyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexyl]-N-methylmethanamine?
The canonical SMILES for 1-[4-tert-butyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexyl]-N-methylmethanamine is CNCC1(CCOCC(F)(F)F)CCC(C(C)(C)C)CC1.
What is the InChIKey of 1-[4-tert-butyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexyl]-N-methylmethanamine?
The InChIKey is QAQTVNMRTXQQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F3NO/c1-14(2,3)13-5-7-15(8-6-13,11-20-4)9-10-21-12-16(17,18)19/h13,20H,5-12H2,1-4H3.
What are the key properties of 1-[4-tert-butyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexyl]-N-methylmethanamine?
1-[4-tert-butyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexyl]-N-methylmethanamine has a molecular weight of 309.42 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-tert-butyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexyl]-N-methylmethanamine is sourced from PubChem (CID 62723823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).