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

C15H16ClF2NO — CID 107476667

IUPACN-[(2-chloro-4,5-difluorophenyl)-(5-methylfuran-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(C)o1)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C15H16ClF2NO/c1-3-6-19-15(14-5-4-9(2)20-14)10-7-12(17)13(18)8-11(10)16/h4-5,7-8,15,19H,3,6H2,1-2H3
InChIKeyDVWBUWNSYAQGTM-UHFFFAOYSA-N
MW299.75 g/mol
LogP4.61
Rot. Bonds5

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

N-[(2-chloro-4,5-difluorophenyl)-(5-methylfuran-2-yl)methyl]propan-1-amine (PubChem CID 107476667) has the molecular formula C15H16ClF2NO and a molecular weight of 299.75 g/mol. Its IUPAC name is N-[(2-chloro-4,5-difluorophenyl)-(5-methylfuran-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-4,5-difluorophenyl)-(5-methylfuran-2-yl)methyl]propan-1-amine
PubChem CID107476667
Molecular FormulaC15H16ClF2NO
Molecular Weight299.75 g/mol
Exact Mass299.09
IUPAC NameN-[(2-chloro-4,5-difluorophenyl)-(5-methylfuran-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(C)o1)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C15H16ClF2NO/c1-3-6-19-15(14-5-4-9(2)20-14)10-7-12(17)13(18)8-11(10)16/h4-5,7-8,15,19H,3,6H2,1-2H3
InChIKeyDVWBUWNSYAQGTM-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-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-[(2,5-difluorophenyl)-(5-methylfuran-2-yl)methyl]propan-1-amine
CID 43495625
N-[(2-chloro-4,5-difluorophenyl)-(2-methylfuran-3-yl)methyl]propan-1-amine
CID 107476682
N-[(4-bromo-3-chloro-2-fluorophenyl)-(5-methylfuran-2-yl)methyl]propan-1-amine
CID 106764829
N-[(2-fluoro-3-methylphenyl)-(5-methylfuran-2-yl)methyl]propan-1-amine
CID 81477002
N-[(4-fluoro-3,5-dimethylphenyl)-(5-methylfuran-2-yl)methyl]propan-1-amine
CID 65296874
N-[(2,6-difluoro-3-methylphenyl)-(5-methylfuran-2-yl)methyl]propan-1-amine
CID 82815308
N-[(2-chloro-4,5-difluorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 107476619
N-[(5-chloro-2-methylphenyl)-(5-methylfuran-2-yl)methyl]ethanamine
CID 82883211
1-(2-chloro-4,5-difluorophenyl)-N-propylbutan-1-amine
CID 107476598
N-[(5-methylfuran-2-yl)-(5-methylfuran-3-yl)methyl]propan-1-amine
CID 114820178

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4,5-difluorophenyl)-(5-methylfuran-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(2-chloro-4,5-difluorophenyl)-(5-methylfuran-2-yl)methyl]propan-1-amine (CID 107476667) is N-[(2-chloro-4,5-difluorophenyl)-(5-methylfuran-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2-chloro-4,5-difluorophenyl)-(5-methylfuran-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(2-chloro-4,5-difluorophenyl)-(5-methylfuran-2-yl)methyl]propan-1-amine is CCCNC(c1ccc(C)o1)c1cc(F)c(F)cc1Cl.
What is the InChIKey of N-[(2-chloro-4,5-difluorophenyl)-(5-methylfuran-2-yl)methyl]propan-1-amine?
The InChIKey is DVWBUWNSYAQGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF2NO/c1-3-6-19-15(14-5-4-9(2)20-14)10-7-12(17)13(18)8-11(10)16/h4-5,7-8,15,19H,3,6H2,1-2H3.
What are the key properties of N-[(2-chloro-4,5-difluorophenyl)-(5-methylfuran-2-yl)methyl]propan-1-amine?
N-[(2-chloro-4,5-difluorophenyl)-(5-methylfuran-2-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)-(5-methylfuran-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 107476667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).