1-fluoro-3-[4-(3-fluoropyrrolidin-1-yl)phenyl]butan-2-amine

C14H20F2N2 — CID 134316430

IUPAC1-fluoro-3-[4-(3-fluoropyrrolidin-1-yl)phenyl]butan-2-amine
SMILESCC(c1ccc(N2CCC(F)C2)cc1)C(N)CF
InChIInChI=1S/C14H20F2N2/c1-10(14(17)8-15)11-2-4-13(5-3-11)18-7-6-12(16)9-18/h2-5,10,12,14H,6-9,17H2,1H3
InChIKeyYEJULHWWJVYFIO-UHFFFAOYSA-N
MW254.32 g/mol
LogP2.64
Rot. Bonds4

About 1-fluoro-3-[4-(3-fluoropyrrolidin-1-yl)phenyl]butan-2-amine

1-fluoro-3-[4-(3-fluoropyrrolidin-1-yl)phenyl]butan-2-amine (PubChem CID 134316430) has the molecular formula C14H20F2N2 and a molecular weight of 254.32 g/mol. Its IUPAC name is 1-fluoro-3-[4-(3-fluoropyrrolidin-1-yl)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-fluoro-3-[4-(3-fluoropyrrolidin-1-yl)phenyl]butan-2-amine
PubChem CID134316430
Molecular FormulaC14H20F2N2
Molecular Weight254.32 g/mol
Exact Mass254.16
IUPAC Name1-fluoro-3-[4-(3-fluoropyrrolidin-1-yl)phenyl]butan-2-amine
SMILESCC(c1ccc(N2CCC(F)C2)cc1)C(N)CF
InChIInChI=1S/C14H20F2N2/c1-10(14(17)8-15)11-2-4-13(5-3-11)18-7-6-12(16)9-18/h2-5,10,12,14H,6-9,17H2,1H3
InChIKeyYEJULHWWJVYFIO-UHFFFAOYSA-N
XLogP2.64
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.32
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-[4-(3-fluoropyrrolidin-1-yl)phenyl]butan-2-amine?
The IUPAC name of 1-fluoro-3-[4-(3-fluoropyrrolidin-1-yl)phenyl]butan-2-amine (CID 134316430) is 1-fluoro-3-[4-(3-fluoropyrrolidin-1-yl)phenyl]butan-2-amine.
What is the SMILES notation for 1-fluoro-3-[4-(3-fluoropyrrolidin-1-yl)phenyl]butan-2-amine?
The canonical SMILES for 1-fluoro-3-[4-(3-fluoropyrrolidin-1-yl)phenyl]butan-2-amine is CC(c1ccc(N2CCC(F)C2)cc1)C(N)CF.
What is the InChIKey of 1-fluoro-3-[4-(3-fluoropyrrolidin-1-yl)phenyl]butan-2-amine?
The InChIKey is YEJULHWWJVYFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2/c1-10(14(17)8-15)11-2-4-13(5-3-11)18-7-6-12(16)9-18/h2-5,10,12,14H,6-9,17H2,1H3.
What are the key properties of 1-fluoro-3-[4-(3-fluoropyrrolidin-1-yl)phenyl]butan-2-amine?
1-fluoro-3-[4-(3-fluoropyrrolidin-1-yl)phenyl]butan-2-amine has a molecular weight of 254.32 g/mol, XLogP of 2.64, 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-fluoropyrrolidin-1-yl)phenyl]butan-2-amine is sourced from PubChem (CID 134316430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).