2-[fluoro-(4-methylcyclohexyl)methyl]-3-methylbutan-1-amine

C13H26FN — CID 107443654

IUPAC2-[fluoro-(4-methylcyclohexyl)methyl]-3-methylbutan-1-amine
SMILESCC1CCC(C(F)C(CN)C(C)C)CC1
InChIInChI=1S/C13H26FN/c1-9(2)12(8-15)13(14)11-6-4-10(3)5-7-11/h9-13H,4-8,15H2,1-3H3
InChIKeyOLVUPXIJWFMAPD-UHFFFAOYSA-N
MW215.36 g/mol
LogP3.38
Rot. Bonds4

About 2-[fluoro-(4-methylcyclohexyl)methyl]-3-methylbutan-1-amine

2-[fluoro-(4-methylcyclohexyl)methyl]-3-methylbutan-1-amine (PubChem CID 107443654) has the molecular formula C13H26FN and a molecular weight of 215.36 g/mol. Its IUPAC name is 2-[fluoro-(4-methylcyclohexyl)methyl]-3-methylbutan-1-amine.

Molecular Properties

Compound Name2-[fluoro-(4-methylcyclohexyl)methyl]-3-methylbutan-1-amine
PubChem CID107443654
Molecular FormulaC13H26FN
Molecular Weight215.36 g/mol
Exact Mass215.20
IUPAC Name2-[fluoro-(4-methylcyclohexyl)methyl]-3-methylbutan-1-amine
SMILESCC1CCC(C(F)C(CN)C(C)C)CC1
InChIInChI=1S/C13H26FN/c1-9(2)12(8-15)13(14)11-6-4-10(3)5-7-11/h9-13H,4-8,15H2,1-3H3
InChIKeyOLVUPXIJWFMAPD-UHFFFAOYSA-N
XLogP3.38
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.36
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[fluoro-(4-methylcyclohexyl)methyl]-3-methylbutan-1-amine?
The IUPAC name of 2-[fluoro-(4-methylcyclohexyl)methyl]-3-methylbutan-1-amine (CID 107443654) is 2-[fluoro-(4-methylcyclohexyl)methyl]-3-methylbutan-1-amine.
What is the SMILES notation for 2-[fluoro-(4-methylcyclohexyl)methyl]-3-methylbutan-1-amine?
The canonical SMILES for 2-[fluoro-(4-methylcyclohexyl)methyl]-3-methylbutan-1-amine is CC1CCC(C(F)C(CN)C(C)C)CC1.
What is the InChIKey of 2-[fluoro-(4-methylcyclohexyl)methyl]-3-methylbutan-1-amine?
The InChIKey is OLVUPXIJWFMAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26FN/c1-9(2)12(8-15)13(14)11-6-4-10(3)5-7-11/h9-13H,4-8,15H2,1-3H3.
What are the key properties of 2-[fluoro-(4-methylcyclohexyl)methyl]-3-methylbutan-1-amine?
2-[fluoro-(4-methylcyclohexyl)methyl]-3-methylbutan-1-amine has a molecular weight of 215.36 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[fluoro-(4-methylcyclohexyl)methyl]-3-methylbutan-1-amine is sourced from PubChem (CID 107443654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).