1-fluoro-3-[4-(3-fluoro-3-methylpyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]butan-2-amine

C15H24F2N2 — CID 134316503

IUPAC1-fluoro-3-[4-(3-fluoro-3-methylpyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]butan-2-amine
SMILESCC(C1=CCC(N2CCC(C)(F)C2)C=C1)C(N)CF
InChIInChI=1S/C15H24F2N2/c1-11(14(18)9-16)12-3-5-13(6-4-12)19-8-7-15(2,17)10-19/h3-5,11,13-14H,6-10,18H2,1-2H3
InChIKeyQJKDZKRNXKCPRM-UHFFFAOYSA-N
MW270.37 g/mol
LogP2.61
Rot. Bonds4

About 1-fluoro-3-[4-(3-fluoro-3-methylpyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]butan-2-amine

1-fluoro-3-[4-(3-fluoro-3-methylpyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]butan-2-amine (PubChem CID 134316503) has the molecular formula C15H24F2N2 and a molecular weight of 270.37 g/mol. Its IUPAC name is 1-fluoro-3-[4-(3-fluoro-3-methylpyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]butan-2-amine.

Molecular Properties

Compound Name1-fluoro-3-[4-(3-fluoro-3-methylpyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]butan-2-amine
PubChem CID134316503
Molecular FormulaC15H24F2N2
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Name1-fluoro-3-[4-(3-fluoro-3-methylpyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]butan-2-amine
SMILESCC(C1=CCC(N2CCC(C)(F)C2)C=C1)C(N)CF
InChIInChI=1S/C15H24F2N2/c1-11(14(18)9-16)12-3-5-13(6-4-12)19-8-7-15(2,17)10-19/h3-5,11,13-14H,6-10,18H2,1-2H3
InChIKeyQJKDZKRNXKCPRM-UHFFFAOYSA-N
XLogP2.61
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-[4-(3-fluoro-3-methylpyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]butan-2-amine?
The IUPAC name of 1-fluoro-3-[4-(3-fluoro-3-methylpyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]butan-2-amine (CID 134316503) is 1-fluoro-3-[4-(3-fluoro-3-methylpyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]butan-2-amine.
What is the SMILES notation for 1-fluoro-3-[4-(3-fluoro-3-methylpyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]butan-2-amine?
The canonical SMILES for 1-fluoro-3-[4-(3-fluoro-3-methylpyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]butan-2-amine is CC(C1=CCC(N2CCC(C)(F)C2)C=C1)C(N)CF.
What is the InChIKey of 1-fluoro-3-[4-(3-fluoro-3-methylpyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]butan-2-amine?
The InChIKey is QJKDZKRNXKCPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F2N2/c1-11(14(18)9-16)12-3-5-13(6-4-12)19-8-7-15(2,17)10-19/h3-5,11,13-14H,6-10,18H2,1-2H3.
What are the key properties of 1-fluoro-3-[4-(3-fluoro-3-methylpyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]butan-2-amine?
1-fluoro-3-[4-(3-fluoro-3-methylpyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]butan-2-amine has a molecular weight of 270.37 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-[4-(3-fluoro-3-methylpyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]butan-2-amine is sourced from PubChem (CID 134316503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).