2-[(3,4-dimethylcyclohexyl)-fluoromethyl]-3-methylbutan-1-amine

C14H28FN — CID 107443552

IUPAC2-[(3,4-dimethylcyclohexyl)-fluoromethyl]-3-methylbutan-1-amine
SMILESCC(C)C(CN)C(F)C1CCC(C)C(C)C1
InChIInChI=1S/C14H28FN/c1-9(2)13(8-16)14(15)12-6-5-10(3)11(4)7-12/h9-14H,5-8,16H2,1-4H3
InChIKeyUPOYVGLXMNAHLJ-UHFFFAOYSA-N
MW229.38 g/mol
LogP3.63
Rot. Bonds4

About 2-[(3,4-dimethylcyclohexyl)-fluoromethyl]-3-methylbutan-1-amine

2-[(3,4-dimethylcyclohexyl)-fluoromethyl]-3-methylbutan-1-amine (PubChem CID 107443552) has the molecular formula C14H28FN and a molecular weight of 229.38 g/mol. Its IUPAC name is 2-[(3,4-dimethylcyclohexyl)-fluoromethyl]-3-methylbutan-1-amine.

Molecular Properties

Compound Name2-[(3,4-dimethylcyclohexyl)-fluoromethyl]-3-methylbutan-1-amine
PubChem CID107443552
Molecular FormulaC14H28FN
Molecular Weight229.38 g/mol
Exact Mass229.22
IUPAC Name2-[(3,4-dimethylcyclohexyl)-fluoromethyl]-3-methylbutan-1-amine
SMILESCC(C)C(CN)C(F)C1CCC(C)C(C)C1
InChIInChI=1S/C14H28FN/c1-9(2)13(8-16)14(15)12-6-5-10(3)11(4)7-12/h9-14H,5-8,16H2,1-4H3
InChIKeyUPOYVGLXMNAHLJ-UHFFFAOYSA-N
XLogP3.63
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.38
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylcyclohexyl)-fluoromethyl]-3-methylbutan-1-amine?
The IUPAC name of 2-[(3,4-dimethylcyclohexyl)-fluoromethyl]-3-methylbutan-1-amine (CID 107443552) is 2-[(3,4-dimethylcyclohexyl)-fluoromethyl]-3-methylbutan-1-amine.
What is the SMILES notation for 2-[(3,4-dimethylcyclohexyl)-fluoromethyl]-3-methylbutan-1-amine?
The canonical SMILES for 2-[(3,4-dimethylcyclohexyl)-fluoromethyl]-3-methylbutan-1-amine is CC(C)C(CN)C(F)C1CCC(C)C(C)C1.
What is the InChIKey of 2-[(3,4-dimethylcyclohexyl)-fluoromethyl]-3-methylbutan-1-amine?
The InChIKey is UPOYVGLXMNAHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28FN/c1-9(2)13(8-16)14(15)12-6-5-10(3)11(4)7-12/h9-14H,5-8,16H2,1-4H3.
What are the key properties of 2-[(3,4-dimethylcyclohexyl)-fluoromethyl]-3-methylbutan-1-amine?
2-[(3,4-dimethylcyclohexyl)-fluoromethyl]-3-methylbutan-1-amine has a molecular weight of 229.38 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylcyclohexyl)-fluoromethyl]-3-methylbutan-1-amine is sourced from PubChem (CID 107443552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).