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

C15H16ClF2NO — CID 107476682

IUPACN-[(2-chloro-4,5-difluorophenyl)-(2-methylfuran-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(F)c(F)cc1Cl)c1ccoc1C
InChIInChI=1S/C15H16ClF2NO/c1-3-5-19-15(10-4-6-20-9(10)2)11-7-13(17)14(18)8-12(11)16/h4,6-8,15,19H,3,5H2,1-2H3
InChIKeyRIUSKDWOAUNMIB-UHFFFAOYSA-N
MW299.75 g/mol
LogP4.61
Rot. Bonds5

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

N-[(2-chloro-4,5-difluorophenyl)-(2-methylfuran-3-yl)methyl]propan-1-amine (PubChem CID 107476682) has the molecular formula C15H16ClF2NO and a molecular weight of 299.75 g/mol. Its IUPAC name is N-[(2-chloro-4,5-difluorophenyl)-(2-methylfuran-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-4,5-difluorophenyl)-(2-methylfuran-3-yl)methyl]propan-1-amine
PubChem CID107476682
Molecular FormulaC15H16ClF2NO
Molecular Weight299.75 g/mol
Exact Mass299.09
IUPAC NameN-[(2-chloro-4,5-difluorophenyl)-(2-methylfuran-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(F)c(F)cc1Cl)c1ccoc1C
InChIInChI=1S/C15H16ClF2NO/c1-3-5-19-15(10-4-6-20-9(10)2)11-7-13(17)14(18)8-12(11)16/h4,6-8,15,19H,3,5H2,1-2H3
InChIKeyRIUSKDWOAUNMIB-UHFFFAOYSA-N
XLogP4.61
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chloro-4,5-dimethylphenyl)-(2-methylfuran-3-yl)methyl]propan-1-amine
CID 115484143
N-[(5-bromo-2-fluorophenyl)-(2-methylfuran-3-yl)methyl]propan-1-amine
CID 104790330
N-[(2,3-dichlorophenyl)-(2-methylfuran-3-yl)methyl]propan-1-amine
CID 104790416
N-[(2-chloro-4,5-difluorophenyl)-(5-methylfuran-2-yl)methyl]propan-1-amine
CID 107476667
N-[(2-methylfuran-3-yl)-(4-propan-2-ylphenyl)methyl]propan-1-amine
CID 43625510
1-(2-chloro-4,5-difluorophenyl)-2-ethyl-N-propylbutan-1-amine
CID 107476596
N-[(2,5-dibromophenyl)-(2-methylfuran-3-yl)methyl]propan-1-amine
CID 43495287
N-[(2-chlorofuran-3-yl)-(2,4,5-trimethylphenyl)methyl]propan-1-amine
CID 106692244
N-[(2-chloro-4,5-difluorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 107476619
N-[(3-methylfuran-2-yl)-(2,4,5-trifluorophenyl)methyl]propan-1-amine
CID 103302837
N-[(2-chloro-4,5-dimethylphenyl)-(3-methylfuran-2-yl)methyl]propan-1-amine
CID 115484217
N-[(2-chloro-4-fluoro-5-methylphenyl)-(5-methylfuran-2-yl)methyl]propan-1-amine
CID 81044838

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4,5-difluorophenyl)-(2-methylfuran-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(2-chloro-4,5-difluorophenyl)-(2-methylfuran-3-yl)methyl]propan-1-amine (CID 107476682) is N-[(2-chloro-4,5-difluorophenyl)-(2-methylfuran-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2-chloro-4,5-difluorophenyl)-(2-methylfuran-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(2-chloro-4,5-difluorophenyl)-(2-methylfuran-3-yl)methyl]propan-1-amine is CCCNC(c1cc(F)c(F)cc1Cl)c1ccoc1C.
What is the InChIKey of N-[(2-chloro-4,5-difluorophenyl)-(2-methylfuran-3-yl)methyl]propan-1-amine?
The InChIKey is RIUSKDWOAUNMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF2NO/c1-3-5-19-15(10-4-6-20-9(10)2)11-7-13(17)14(18)8-12(11)16/h4,6-8,15,19H,3,5H2,1-2H3.
What are the key properties of N-[(2-chloro-4,5-difluorophenyl)-(2-methylfuran-3-yl)methyl]propan-1-amine?
N-[(2-chloro-4,5-difluorophenyl)-(2-methylfuran-3-yl)methyl]propan-1-amine has a molecular weight of 299.75 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4,5-difluorophenyl)-(2-methylfuran-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 107476682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).