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

C15H17BrFNO — CID 81002706

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

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

N-[(4-bromo-3-fluorophenyl)methyl]-4-(furan-2-yl)butan-2-amine (PubChem CID 81002706) has the molecular formula C15H17BrFNO and a molecular weight of 326.21 g/mol. Its IUPAC name is N-[(4-bromo-3-fluorophenyl)methyl]-4-(furan-2-yl)butan-2-amine.

Molecular Properties

Compound NameN-[(4-bromo-3-fluorophenyl)methyl]-4-(furan-2-yl)butan-2-amine
PubChem CID81002706
Molecular FormulaC15H17BrFNO
Molecular Weight326.21 g/mol
Exact Mass325.05
IUPAC NameN-[(4-bromo-3-fluorophenyl)methyl]-4-(furan-2-yl)butan-2-amine
SMILESCC(CCc1ccco1)NCc1ccc(Br)c(F)c1
InChIInChI=1S/C15H17BrFNO/c1-11(4-6-13-3-2-8-19-13)18-10-12-5-7-14(16)15(17)9-12/h2-3,5,7-9,11,18H,4,6,10H2,1H3
InChIKeyFBIBZOKGKNTSRI-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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Related Compounds

N-[(3-fluoro-4-methylphenyl)methyl]-4-(furan-2-yl)butan-2-amine
CID 55245951
(1S)-N-[(4-bromo-3-fluorophenyl)methyl]-1-(furan-2-yl)ethanamine
CID 81437435
N-[[3-(difluoromethyl)phenyl]methyl]-4-(furan-2-yl)butan-2-amine
CID 115526047
N-[(5-bromothiophen-3-yl)methyl]-4-(furan-2-yl)butan-2-amine
CID 43431981
3-[(4-bromo-3-fluorophenyl)methylamino]butan-1-ol
CID 81002994
N-[(5-bromo-3-pyridinyl)methyl]-4-(furan-2-yl)butan-2-amine
CID 104796828
N-[(2,5-difluorophenyl)methyl]-4-(furan-2-yl)butan-2-amine
CID 43312742
4-bromo-2,5-difluoro-N-[4-(furan-2-yl)butan-2-yl]aniline
CID 107609511
N-[[4-(difluoromethoxy)phenyl]methyl]-4-(furan-2-yl)butan-2-amine
CID 43182373
4-(furan-2-yl)-N-(quinolin-6-ylmethyl)butan-2-amine
CID 60659039
4-(furan-2-yl)-N-[(4-propan-2-yloxyphenyl)methyl]butan-2-amine
CID 43769805
N-[(4-bromo-3-fluorophenyl)methyl]-4-methylpentan-2-amine
CID 81436383

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-4-(furan-2-yl)butan-2-amine?
The IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-4-(furan-2-yl)butan-2-amine (CID 81002706) is N-[(4-bromo-3-fluorophenyl)methyl]-4-(furan-2-yl)butan-2-amine.
What is the SMILES notation for N-[(4-bromo-3-fluorophenyl)methyl]-4-(furan-2-yl)butan-2-amine?
The canonical SMILES for N-[(4-bromo-3-fluorophenyl)methyl]-4-(furan-2-yl)butan-2-amine is CC(CCc1ccco1)NCc1ccc(Br)c(F)c1.
What is the InChIKey of N-[(4-bromo-3-fluorophenyl)methyl]-4-(furan-2-yl)butan-2-amine?
The InChIKey is FBIBZOKGKNTSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFNO/c1-11(4-6-13-3-2-8-19-13)18-10-12-5-7-14(16)15(17)9-12/h2-3,5,7-9,11,18H,4,6,10H2,1H3.
What are the key properties of N-[(4-bromo-3-fluorophenyl)methyl]-4-(furan-2-yl)butan-2-amine?
N-[(4-bromo-3-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-[(4-bromo-3-fluorophenyl)methyl]-4-(furan-2-yl)butan-2-amine is sourced from PubChem (CID 81002706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).