1-[3,5-difluoro-4-(3-methylpiperidin-1-yl)phenyl]butan-2-amine

C16H24F2N2 — CID 63786736

IUPAC1-[3,5-difluoro-4-(3-methylpiperidin-1-yl)phenyl]butan-2-amine
SMILESCCC(N)Cc1cc(F)c(N2CCCC(C)C2)c(F)c1
InChIInChI=1S/C16H24F2N2/c1-3-13(19)7-12-8-14(17)16(15(18)9-12)20-6-4-5-11(2)10-20/h8-9,11,13H,3-7,10,19H2,1-2H3
InChIKeyOBBWQANEKYNIIP-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.48
Rot. Bonds4

About 1-[3,5-difluoro-4-(3-methylpiperidin-1-yl)phenyl]butan-2-amine

1-[3,5-difluoro-4-(3-methylpiperidin-1-yl)phenyl]butan-2-amine (PubChem CID 63786736) has the molecular formula C16H24F2N2 and a molecular weight of 282.38 g/mol. Its IUPAC name is 1-[3,5-difluoro-4-(3-methylpiperidin-1-yl)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[3,5-difluoro-4-(3-methylpiperidin-1-yl)phenyl]butan-2-amine
PubChem CID63786736
Molecular FormulaC16H24F2N2
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Name1-[3,5-difluoro-4-(3-methylpiperidin-1-yl)phenyl]butan-2-amine
SMILESCCC(N)Cc1cc(F)c(N2CCCC(C)C2)c(F)c1
InChIInChI=1S/C16H24F2N2/c1-3-13(19)7-12-8-14(17)16(15(18)9-12)20-6-4-5-11(2)10-20/h8-9,11,13H,3-7,10,19H2,1-2H3
InChIKeyOBBWQANEKYNIIP-UHFFFAOYSA-N
XLogP3.48
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-difluoro-4-(3-methylpiperidin-1-yl)phenyl]butan-2-amine?
The IUPAC name of 1-[3,5-difluoro-4-(3-methylpiperidin-1-yl)phenyl]butan-2-amine (CID 63786736) is 1-[3,5-difluoro-4-(3-methylpiperidin-1-yl)phenyl]butan-2-amine.
What is the SMILES notation for 1-[3,5-difluoro-4-(3-methylpiperidin-1-yl)phenyl]butan-2-amine?
The canonical SMILES for 1-[3,5-difluoro-4-(3-methylpiperidin-1-yl)phenyl]butan-2-amine is CCC(N)Cc1cc(F)c(N2CCCC(C)C2)c(F)c1.
What is the InChIKey of 1-[3,5-difluoro-4-(3-methylpiperidin-1-yl)phenyl]butan-2-amine?
The InChIKey is OBBWQANEKYNIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F2N2/c1-3-13(19)7-12-8-14(17)16(15(18)9-12)20-6-4-5-11(2)10-20/h8-9,11,13H,3-7,10,19H2,1-2H3.
What are the key properties of 1-[3,5-difluoro-4-(3-methylpiperidin-1-yl)phenyl]butan-2-amine?
1-[3,5-difluoro-4-(3-methylpiperidin-1-yl)phenyl]butan-2-amine has a molecular weight of 282.38 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-difluoro-4-(3-methylpiperidin-1-yl)phenyl]butan-2-amine is sourced from PubChem (CID 63786736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).