1-[4-tert-butyl-2-(3,5-difluorophenyl)cyclohexyl]-N-methylmethanamine

C18H27F2N — CID 81025455

IUPAC1-[4-tert-butyl-2-(3,5-difluorophenyl)cyclohexyl]-N-methylmethanamine
SMILESCNCC1CCC(C(C)(C)C)CC1c1cc(F)cc(F)c1
InChIInChI=1S/C18H27F2N/c1-18(2,3)14-6-5-12(11-21-4)17(9-14)13-7-15(19)10-16(20)8-13/h7-8,10,12,14,17,21H,5-6,9,11H2,1-4H3
InChIKeyAEOJGXBQYSVSRH-UHFFFAOYSA-N
MW295.42 g/mol
LogP4.73
Rot. Bonds3

About 1-[4-tert-butyl-2-(3,5-difluorophenyl)cyclohexyl]-N-methylmethanamine

1-[4-tert-butyl-2-(3,5-difluorophenyl)cyclohexyl]-N-methylmethanamine (PubChem CID 81025455) has the molecular formula C18H27F2N and a molecular weight of 295.42 g/mol. Its IUPAC name is 1-[4-tert-butyl-2-(3,5-difluorophenyl)cyclohexyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-tert-butyl-2-(3,5-difluorophenyl)cyclohexyl]-N-methylmethanamine
PubChem CID81025455
Molecular FormulaC18H27F2N
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Name1-[4-tert-butyl-2-(3,5-difluorophenyl)cyclohexyl]-N-methylmethanamine
SMILESCNCC1CCC(C(C)(C)C)CC1c1cc(F)cc(F)c1
InChIInChI=1S/C18H27F2N/c1-18(2,3)14-6-5-12(11-21-4)17(9-14)13-7-15(19)10-16(20)8-13/h7-8,10,12,14,17,21H,5-6,9,11H2,1-4H3
InChIKeyAEOJGXBQYSVSRH-UHFFFAOYSA-N
XLogP4.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[4-tert-butyl-2-(3,5-difluorophenyl)cyclohexyl]-N-methylmethanamine?
The IUPAC name of 1-[4-tert-butyl-2-(3,5-difluorophenyl)cyclohexyl]-N-methylmethanamine (CID 81025455) is 1-[4-tert-butyl-2-(3,5-difluorophenyl)cyclohexyl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-tert-butyl-2-(3,5-difluorophenyl)cyclohexyl]-N-methylmethanamine?
The canonical SMILES for 1-[4-tert-butyl-2-(3,5-difluorophenyl)cyclohexyl]-N-methylmethanamine is CNCC1CCC(C(C)(C)C)CC1c1cc(F)cc(F)c1.
What is the InChIKey of 1-[4-tert-butyl-2-(3,5-difluorophenyl)cyclohexyl]-N-methylmethanamine?
The InChIKey is AEOJGXBQYSVSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F2N/c1-18(2,3)14-6-5-12(11-21-4)17(9-14)13-7-15(19)10-16(20)8-13/h7-8,10,12,14,17,21H,5-6,9,11H2,1-4H3.
What are the key properties of 1-[4-tert-butyl-2-(3,5-difluorophenyl)cyclohexyl]-N-methylmethanamine?
1-[4-tert-butyl-2-(3,5-difluorophenyl)cyclohexyl]-N-methylmethanamine has a molecular weight of 295.42 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-tert-butyl-2-(3,5-difluorophenyl)cyclohexyl]-N-methylmethanamine is sourced from PubChem (CID 81025455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).