4,4,4-trifluoro-3-N-methyl-3-N-(2-methylcyclohexyl)butane-1,3-diamine

C12H23F3N2 — CID 55004961

IUPAC4,4,4-trifluoro-3-N-methyl-3-N-(2-methylcyclohexyl)butane-1,3-diamine
SMILESCC1CCCCC1N(C)C(CCN)C(F)(F)F
InChIInChI=1S/C12H23F3N2/c1-9-5-3-4-6-10(9)17(2)11(7-8-16)12(13,14)15/h9-11H,3-8,16H2,1-2H3
InChIKeyHHZHJOIIQDFRLE-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.78
Rot. Bonds4

About 4,4,4-trifluoro-3-N-methyl-3-N-(2-methylcyclohexyl)butane-1,3-diamine

4,4,4-trifluoro-3-N-methyl-3-N-(2-methylcyclohexyl)butane-1,3-diamine (PubChem CID 55004961) has the molecular formula C12H23F3N2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-N-methyl-3-N-(2-methylcyclohexyl)butane-1,3-diamine.

Molecular Properties

Compound Name4,4,4-trifluoro-3-N-methyl-3-N-(2-methylcyclohexyl)butane-1,3-diamine
PubChem CID55004961
Molecular FormulaC12H23F3N2
Molecular Weight252.32 g/mol
Exact Mass252.18
IUPAC Name4,4,4-trifluoro-3-N-methyl-3-N-(2-methylcyclohexyl)butane-1,3-diamine
SMILESCC1CCCCC1N(C)C(CCN)C(F)(F)F
InChIInChI=1S/C12H23F3N2/c1-9-5-3-4-6-10(9)17(2)11(7-8-16)12(13,14)15/h9-11H,3-8,16H2,1-2H3
InChIKeyHHZHJOIIQDFRLE-UHFFFAOYSA-N
XLogP2.78
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-N-methyl-3-N-(2-methylcyclohexyl)butane-1,3-diamine?
The IUPAC name of 4,4,4-trifluoro-3-N-methyl-3-N-(2-methylcyclohexyl)butane-1,3-diamine (CID 55004961) is 4,4,4-trifluoro-3-N-methyl-3-N-(2-methylcyclohexyl)butane-1,3-diamine.
What is the SMILES notation for 4,4,4-trifluoro-3-N-methyl-3-N-(2-methylcyclohexyl)butane-1,3-diamine?
The canonical SMILES for 4,4,4-trifluoro-3-N-methyl-3-N-(2-methylcyclohexyl)butane-1,3-diamine is CC1CCCCC1N(C)C(CCN)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-N-methyl-3-N-(2-methylcyclohexyl)butane-1,3-diamine?
The InChIKey is HHZHJOIIQDFRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N2/c1-9-5-3-4-6-10(9)17(2)11(7-8-16)12(13,14)15/h9-11H,3-8,16H2,1-2H3.
What are the key properties of 4,4,4-trifluoro-3-N-methyl-3-N-(2-methylcyclohexyl)butane-1,3-diamine?
4,4,4-trifluoro-3-N-methyl-3-N-(2-methylcyclohexyl)butane-1,3-diamine has a molecular weight of 252.32 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-N-methyl-3-N-(2-methylcyclohexyl)butane-1,3-diamine is sourced from PubChem (CID 55004961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).