4,4,4-trifluoro-1-(3-methyl-1-adamantyl)butan-1-amine

C15H24F3N — CID 104992967

IUPAC4,4,4-trifluoro-1-(3-methyl-1-adamantyl)butan-1-amine
SMILESCC12CC3CC(C1)CC(C(N)CCC(F)(F)F)(C3)C2
InChIInChI=1S/C15H24F3N/c1-13-5-10-4-11(6-13)8-14(7-10,9-13)12(19)2-3-15(16,17)18/h10-12H,2-9,19H2,1H3
InChIKeyZYJZJWOSBDBNGM-UHFFFAOYSA-N
MW275.36 g/mol
LogP4.26
Rot. Bonds3

About 4,4,4-trifluoro-1-(3-methyl-1-adamantyl)butan-1-amine

4,4,4-trifluoro-1-(3-methyl-1-adamantyl)butan-1-amine (PubChem CID 104992967) has the molecular formula C15H24F3N and a molecular weight of 275.36 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(3-methyl-1-adamantyl)butan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(3-methyl-1-adamantyl)butan-1-amine
PubChem CID104992967
Molecular FormulaC15H24F3N
Molecular Weight275.36 g/mol
Exact Mass275.19
IUPAC Name4,4,4-trifluoro-1-(3-methyl-1-adamantyl)butan-1-amine
SMILESCC12CC3CC(C1)CC(C(N)CCC(F)(F)F)(C3)C2
InChIInChI=1S/C15H24F3N/c1-13-5-10-4-11(6-13)8-14(7-10,9-13)12(19)2-3-15(16,17)18/h10-12H,2-9,19H2,1H3
InChIKeyZYJZJWOSBDBNGM-UHFFFAOYSA-N
XLogP4.26
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(3-methyl-1-adamantyl)butan-1-amine?
The IUPAC name of 4,4,4-trifluoro-1-(3-methyl-1-adamantyl)butan-1-amine (CID 104992967) is 4,4,4-trifluoro-1-(3-methyl-1-adamantyl)butan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-1-(3-methyl-1-adamantyl)butan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-1-(3-methyl-1-adamantyl)butan-1-amine is CC12CC3CC(C1)CC(C(N)CCC(F)(F)F)(C3)C2.
What is the InChIKey of 4,4,4-trifluoro-1-(3-methyl-1-adamantyl)butan-1-amine?
The InChIKey is ZYJZJWOSBDBNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F3N/c1-13-5-10-4-11(6-13)8-14(7-10,9-13)12(19)2-3-15(16,17)18/h10-12H,2-9,19H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-(3-methyl-1-adamantyl)butan-1-amine?
4,4,4-trifluoro-1-(3-methyl-1-adamantyl)butan-1-amine has a molecular weight of 275.36 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(3-methyl-1-adamantyl)butan-1-amine is sourced from PubChem (CID 104992967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).