N-[[2-(2,6-difluoro-3-methylphenyl)cyclohexyl]methyl]-2-methylpropan-1-amine

C18H27F2N — CID 82805177

IUPACN-[[2-(2,6-difluoro-3-methylphenyl)cyclohexyl]methyl]-2-methylpropan-1-amine
SMILESCc1ccc(F)c(C2CCCCC2CNCC(C)C)c1F
InChIInChI=1S/C18H27F2N/c1-12(2)10-21-11-14-6-4-5-7-15(14)17-16(19)9-8-13(3)18(17)20/h8-9,12,14-15,21H,4-7,10-11H2,1-3H3
InChIKeyVABQFPZUYIOILK-UHFFFAOYSA-N
MW295.42 g/mol
LogP4.79
Rot. Bonds5

About N-[[2-(2,6-difluoro-3-methylphenyl)cyclohexyl]methyl]-2-methylpropan-1-amine

N-[[2-(2,6-difluoro-3-methylphenyl)cyclohexyl]methyl]-2-methylpropan-1-amine (PubChem CID 82805177) has the molecular formula C18H27F2N and a molecular weight of 295.42 g/mol. Its IUPAC name is N-[[2-(2,6-difluoro-3-methylphenyl)cyclohexyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[2-(2,6-difluoro-3-methylphenyl)cyclohexyl]methyl]-2-methylpropan-1-amine
PubChem CID82805177
Molecular FormulaC18H27F2N
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC NameN-[[2-(2,6-difluoro-3-methylphenyl)cyclohexyl]methyl]-2-methylpropan-1-amine
SMILESCc1ccc(F)c(C2CCCCC2CNCC(C)C)c1F
InChIInChI=1S/C18H27F2N/c1-12(2)10-21-11-14-6-4-5-7-15(14)17-16(19)9-8-13(3)18(17)20/h8-9,12,14-15,21H,4-7,10-11H2,1-3H3
InChIKeyVABQFPZUYIOILK-UHFFFAOYSA-N
XLogP4.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(2,6-difluoro-3-methylphenyl)cyclohexyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[2-(2,6-difluoro-3-methylphenyl)cyclohexyl]methyl]-2-methylpropan-1-amine (CID 82805177) is N-[[2-(2,6-difluoro-3-methylphenyl)cyclohexyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[2-(2,6-difluoro-3-methylphenyl)cyclohexyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[2-(2,6-difluoro-3-methylphenyl)cyclohexyl]methyl]-2-methylpropan-1-amine is Cc1ccc(F)c(C2CCCCC2CNCC(C)C)c1F.
What is the InChIKey of N-[[2-(2,6-difluoro-3-methylphenyl)cyclohexyl]methyl]-2-methylpropan-1-amine?
The InChIKey is VABQFPZUYIOILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F2N/c1-12(2)10-21-11-14-6-4-5-7-15(14)17-16(19)9-8-13(3)18(17)20/h8-9,12,14-15,21H,4-7,10-11H2,1-3H3.
What are the key properties of N-[[2-(2,6-difluoro-3-methylphenyl)cyclohexyl]methyl]-2-methylpropan-1-amine?
N-[[2-(2,6-difluoro-3-methylphenyl)cyclohexyl]methyl]-2-methylpropan-1-amine has a molecular weight of 295.42 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2,6-difluoro-3-methylphenyl)cyclohexyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 82805177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).