N-[[5-[4-bromo-3-(trifluoromethyl)phenyl]furan-2-yl]methyl]propan-1-amine

C15H15BrF3NO — CID 64855525

IUPACN-[[5-[4-bromo-3-(trifluoromethyl)phenyl]furan-2-yl]methyl]propan-1-amine
SMILESCCCNCc1ccc(-c2ccc(Br)c(C(F)(F)F)c2)o1
InChIInChI=1S/C15H15BrF3NO/c1-2-7-20-9-11-4-6-14(21-11)10-3-5-13(16)12(8-10)15(17,18)19/h3-6,8,20H,2,7,9H2,1H3
InChIKeyQJFJVYHJIQZOIZ-UHFFFAOYSA-N
MW362.19 g/mol
LogP5.23
Rot. Bonds5

About N-[[5-[4-bromo-3-(trifluoromethyl)phenyl]furan-2-yl]methyl]propan-1-amine

N-[[5-[4-bromo-3-(trifluoromethyl)phenyl]furan-2-yl]methyl]propan-1-amine (PubChem CID 64855525) has the molecular formula C15H15BrF3NO and a molecular weight of 362.19 g/mol. Its IUPAC name is N-[[5-[4-bromo-3-(trifluoromethyl)phenyl]furan-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-[4-bromo-3-(trifluoromethyl)phenyl]furan-2-yl]methyl]propan-1-amine
PubChem CID64855525
Molecular FormulaC15H15BrF3NO
Molecular Weight362.19 g/mol
Exact Mass361.03
IUPAC NameN-[[5-[4-bromo-3-(trifluoromethyl)phenyl]furan-2-yl]methyl]propan-1-amine
SMILESCCCNCc1ccc(-c2ccc(Br)c(C(F)(F)F)c2)o1
InChIInChI=1S/C15H15BrF3NO/c1-2-7-20-9-11-4-6-14(21-11)10-3-5-13(16)12(8-10)15(17,18)19/h3-6,8,20H,2,7,9H2,1H3
InChIKeyQJFJVYHJIQZOIZ-UHFFFAOYSA-N
XLogP5.23
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.19
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[5-[4-bromo-3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]propan-1-amine
CID 64855339
N-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]propan-1-amine
CID 43624682
N-[[5-(3,5-dichlorophenyl)furan-2-yl]methyl]propan-1-amine;hydrochloride
CID 17332122
N-[[5-(3,4,5-trifluorophenyl)furan-2-yl]methyl]propan-1-amine
CID 55119419
N-[[5-(3-bromo-4-nitrophenyl)furan-2-yl]methyl]propan-1-amine
CID 82864929
N-[[5-[3-fluoro-4-(trifluoromethyl)phenyl]furan-2-yl]methyl]ethanamine
CID 107289734
N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]hexan-1-amine
CID 17056314
N-[(5-phenylfuran-2-yl)methyl]propan-1-amine
CID 4725254
N-[[5-(2,6-dibromo-4-methylphenyl)furan-2-yl]methyl]propan-1-amine
CID 43624854
1-[5-[4-bromo-3-(trifluoromethyl)phenyl]furan-2-yl]propan-1-amine
CID 64855524
N-[[5-(4-bromophenyl)furan-2-yl]methyl]butan-1-amine
CID 4723752
N-[[5-(3-methylphenyl)furan-2-yl]methyl]propan-1-amine
CID 43624804

Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-bromo-3-(trifluoromethyl)phenyl]furan-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-[4-bromo-3-(trifluoromethyl)phenyl]furan-2-yl]methyl]propan-1-amine (CID 64855525) is N-[[5-[4-bromo-3-(trifluoromethyl)phenyl]furan-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-[4-bromo-3-(trifluoromethyl)phenyl]furan-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-[4-bromo-3-(trifluoromethyl)phenyl]furan-2-yl]methyl]propan-1-amine is CCCNCc1ccc(-c2ccc(Br)c(C(F)(F)F)c2)o1.
What is the InChIKey of N-[[5-[4-bromo-3-(trifluoromethyl)phenyl]furan-2-yl]methyl]propan-1-amine?
The InChIKey is QJFJVYHJIQZOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrF3NO/c1-2-7-20-9-11-4-6-14(21-11)10-3-5-13(16)12(8-10)15(17,18)19/h3-6,8,20H,2,7,9H2,1H3.
What are the key properties of N-[[5-[4-bromo-3-(trifluoromethyl)phenyl]furan-2-yl]methyl]propan-1-amine?
N-[[5-[4-bromo-3-(trifluoromethyl)phenyl]furan-2-yl]methyl]propan-1-amine has a molecular weight of 362.19 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[4-bromo-3-(trifluoromethyl)phenyl]furan-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 64855525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).