N-[(3-bromo-4-fluorophenyl)methyl]-4-(furan-2-yl)butan-2-amine

C15H17BrFNO — CID 43182415

IUPACN-[(3-bromo-4-fluorophenyl)methyl]-4-(furan-2-yl)butan-2-amine
SMILESCC(CCc1ccco1)NCc1ccc(F)c(Br)c1
InChIInChI=1S/C15H17BrFNO/c1-11(4-6-13-3-2-8-19-13)18-10-12-5-7-15(17)14(16)9-12/h2-3,5,7-9,11,18H,4,6,10H2,1H3
InChIKeyVQBCUCTYWMAUMZ-UHFFFAOYSA-N
MW326.21 g/mol
LogP4.29
Rot. Bonds6

About N-[(3-bromo-4-fluorophenyl)methyl]-4-(furan-2-yl)butan-2-amine

N-[(3-bromo-4-fluorophenyl)methyl]-4-(furan-2-yl)butan-2-amine (PubChem CID 43182415) has the molecular formula C15H17BrFNO and a molecular weight of 326.21 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)methyl]-4-(furan-2-yl)butan-2-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)methyl]-4-(furan-2-yl)butan-2-amine
PubChem CID43182415
Molecular FormulaC15H17BrFNO
Molecular Weight326.21 g/mol
Exact Mass325.05
IUPAC NameN-[(3-bromo-4-fluorophenyl)methyl]-4-(furan-2-yl)butan-2-amine
SMILESCC(CCc1ccco1)NCc1ccc(F)c(Br)c1
InChIInChI=1S/C15H17BrFNO/c1-11(4-6-13-3-2-8-19-13)18-10-12-5-7-15(17)14(16)9-12/h2-3,5,7-9,11,18H,4,6,10H2,1H3
InChIKeyVQBCUCTYWMAUMZ-UHFFFAOYSA-N
XLogP4.29
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.21
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-4-(furan-2-yl)butan-2-amine?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-4-(furan-2-yl)butan-2-amine (CID 43182415) is N-[(3-bromo-4-fluorophenyl)methyl]-4-(furan-2-yl)butan-2-amine.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)methyl]-4-(furan-2-yl)butan-2-amine?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)methyl]-4-(furan-2-yl)butan-2-amine is CC(CCc1ccco1)NCc1ccc(F)c(Br)c1.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)methyl]-4-(furan-2-yl)butan-2-amine?
The InChIKey is VQBCUCTYWMAUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFNO/c1-11(4-6-13-3-2-8-19-13)18-10-12-5-7-15(17)14(16)9-12/h2-3,5,7-9,11,18H,4,6,10H2,1H3.
What are the key properties of N-[(3-bromo-4-fluorophenyl)methyl]-4-(furan-2-yl)butan-2-amine?
N-[(3-bromo-4-fluorophenyl)methyl]-4-(furan-2-yl)butan-2-amine has a molecular weight of 326.21 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-fluorophenyl)methyl]-4-(furan-2-yl)butan-2-amine is sourced from PubChem (CID 43182415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).