[4-tert-butyl-2-(2,3-difluoro-4-methylphenyl)cyclohexyl]methanamine

C18H27F2N — CID 107514718

IUPAC[4-tert-butyl-2-(2,3-difluoro-4-methylphenyl)cyclohexyl]methanamine
SMILESCc1ccc(C2CC(C(C)(C)C)CCC2CN)c(F)c1F
InChIInChI=1S/C18H27F2N/c1-11-5-8-14(17(20)16(11)19)15-9-13(18(2,3)4)7-6-12(15)10-21/h5,8,12-13,15H,6-7,9-10,21H2,1-4H3
InChIKeyDISDTUAIUAAPRS-UHFFFAOYSA-N
MW295.42 g/mol
LogP4.78
Rot. Bonds2

About [4-tert-butyl-2-(2,3-difluoro-4-methylphenyl)cyclohexyl]methanamine

[4-tert-butyl-2-(2,3-difluoro-4-methylphenyl)cyclohexyl]methanamine (PubChem CID 107514718) has the molecular formula C18H27F2N and a molecular weight of 295.42 g/mol. Its IUPAC name is [4-tert-butyl-2-(2,3-difluoro-4-methylphenyl)cyclohexyl]methanamine.

Molecular Properties

Compound Name[4-tert-butyl-2-(2,3-difluoro-4-methylphenyl)cyclohexyl]methanamine
PubChem CID107514718
Molecular FormulaC18H27F2N
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Name[4-tert-butyl-2-(2,3-difluoro-4-methylphenyl)cyclohexyl]methanamine
SMILESCc1ccc(C2CC(C(C)(C)C)CCC2CN)c(F)c1F
InChIInChI=1S/C18H27F2N/c1-11-5-8-14(17(20)16(11)19)15-9-13(18(2,3)4)7-6-12(15)10-21/h5,8,12-13,15H,6-7,9-10,21H2,1-4H3
InChIKeyDISDTUAIUAAPRS-UHFFFAOYSA-N
XLogP4.78
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [4-tert-butyl-2-(2,3-difluoro-4-methylphenyl)cyclohexyl]methanamine?
The IUPAC name of [4-tert-butyl-2-(2,3-difluoro-4-methylphenyl)cyclohexyl]methanamine (CID 107514718) is [4-tert-butyl-2-(2,3-difluoro-4-methylphenyl)cyclohexyl]methanamine.
What is the SMILES notation for [4-tert-butyl-2-(2,3-difluoro-4-methylphenyl)cyclohexyl]methanamine?
The canonical SMILES for [4-tert-butyl-2-(2,3-difluoro-4-methylphenyl)cyclohexyl]methanamine is Cc1ccc(C2CC(C(C)(C)C)CCC2CN)c(F)c1F.
What is the InChIKey of [4-tert-butyl-2-(2,3-difluoro-4-methylphenyl)cyclohexyl]methanamine?
The InChIKey is DISDTUAIUAAPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F2N/c1-11-5-8-14(17(20)16(11)19)15-9-13(18(2,3)4)7-6-12(15)10-21/h5,8,12-13,15H,6-7,9-10,21H2,1-4H3.
What are the key properties of [4-tert-butyl-2-(2,3-difluoro-4-methylphenyl)cyclohexyl]methanamine?
[4-tert-butyl-2-(2,3-difluoro-4-methylphenyl)cyclohexyl]methanamine has a molecular weight of 295.42 g/mol, XLogP of 4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-tert-butyl-2-(2,3-difluoro-4-methylphenyl)cyclohexyl]methanamine is sourced from PubChem (CID 107514718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).