N-[(4-bromo-3-chloro-2-fluorophenyl)-(5-methylfuran-2-yl)methyl]propan-1-amine

C15H16BrClFNO — CID 106764829

IUPACN-[(4-bromo-3-chloro-2-fluorophenyl)-(5-methylfuran-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(C)o1)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C15H16BrClFNO/c1-3-8-19-15(12-7-4-9(2)20-12)10-5-6-11(16)13(17)14(10)18/h4-7,15,19H,3,8H2,1-2H3
InChIKeySIJDSIQIFBHXEQ-UHFFFAOYSA-N
MW360.65 g/mol
LogP5.23
Rot. Bonds5

About N-[(4-bromo-3-chloro-2-fluorophenyl)-(5-methylfuran-2-yl)methyl]propan-1-amine

N-[(4-bromo-3-chloro-2-fluorophenyl)-(5-methylfuran-2-yl)methyl]propan-1-amine (PubChem CID 106764829) has the molecular formula C15H16BrClFNO and a molecular weight of 360.65 g/mol. Its IUPAC name is N-[(4-bromo-3-chloro-2-fluorophenyl)-(5-methylfuran-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-3-chloro-2-fluorophenyl)-(5-methylfuran-2-yl)methyl]propan-1-amine
PubChem CID106764829
Molecular FormulaC15H16BrClFNO
Molecular Weight360.65 g/mol
Exact Mass359.01
IUPAC NameN-[(4-bromo-3-chloro-2-fluorophenyl)-(5-methylfuran-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(C)o1)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C15H16BrClFNO/c1-3-8-19-15(12-7-4-9(2)20-12)10-5-6-11(16)13(17)14(10)18/h4-7,15,19H,3,8H2,1-2H3
InChIKeySIJDSIQIFBHXEQ-UHFFFAOYSA-N
XLogP5.23
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.65
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[(2-fluoro-3-methylphenyl)-(5-methylfuran-2-yl)methyl]propan-1-amine
CID 81477002
N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-chlorophenyl)methyl]propan-1-amine
CID 106762425
N-[(2-chloro-4,5-difluorophenyl)-(5-methylfuran-2-yl)methyl]propan-1-amine
CID 107476667
N-[(4-bromo-3-chloro-2-fluorophenyl)-(5-bromothiophen-3-yl)methyl]propan-1-amine
CID 106764663
N-[(2-chloro-4-fluoro-5-methylphenyl)-(5-methylfuran-2-yl)methyl]propan-1-amine
CID 81044838
N-[(5-methylfuran-2-yl)-(2,4,5-trifluorophenyl)methyl]propan-1-amine
CID 103302974
N-[(4-bromo-3-chloro-2-fluorophenyl)-pyridazin-4-ylmethyl]propan-1-amine
CID 106764348
N-[(4-bromo-3-chloro-2-fluorophenyl)-pyrimidin-4-ylmethyl]propan-1-amine
CID 106762527
N-[(4-bromo-3-chloro-2-fluorophenyl)-(3-iodophenyl)methyl]propan-1-amine
CID 106764355
N-[(4-fluoro-3,5-dimethylphenyl)-(5-methylfuran-2-yl)methyl]propan-1-amine
CID 65296874
N-[(2,5-difluorophenyl)-(5-methylfuran-2-yl)methyl]propan-1-amine
CID 43495625
N-[(2,6-difluoro-3-methylphenyl)-(5-methylfuran-2-yl)methyl]propan-1-amine
CID 82815308

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-chloro-2-fluorophenyl)-(5-methylfuran-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(4-bromo-3-chloro-2-fluorophenyl)-(5-methylfuran-2-yl)methyl]propan-1-amine (CID 106764829) is N-[(4-bromo-3-chloro-2-fluorophenyl)-(5-methylfuran-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromo-3-chloro-2-fluorophenyl)-(5-methylfuran-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-bromo-3-chloro-2-fluorophenyl)-(5-methylfuran-2-yl)methyl]propan-1-amine is CCCNC(c1ccc(C)o1)c1ccc(Br)c(Cl)c1F.
What is the InChIKey of N-[(4-bromo-3-chloro-2-fluorophenyl)-(5-methylfuran-2-yl)methyl]propan-1-amine?
The InChIKey is SIJDSIQIFBHXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrClFNO/c1-3-8-19-15(12-7-4-9(2)20-12)10-5-6-11(16)13(17)14(10)18/h4-7,15,19H,3,8H2,1-2H3.
What are the key properties of N-[(4-bromo-3-chloro-2-fluorophenyl)-(5-methylfuran-2-yl)methyl]propan-1-amine?
N-[(4-bromo-3-chloro-2-fluorophenyl)-(5-methylfuran-2-yl)methyl]propan-1-amine has a molecular weight of 360.65 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-[(4-bromo-3-chloro-2-fluorophenyl)-(5-methylfuran-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 106764829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).