N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]butan-2-amine

C15H17ClFNO — CID 4724571

IUPACN-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]butan-2-amine
SMILESCCC(C)NCc1ccc(-c2ccc(F)c(Cl)c2)o1
InChIInChI=1S/C15H17ClFNO/c1-3-10(2)18-9-12-5-7-15(19-12)11-4-6-14(17)13(16)8-11/h4-8,10,18H,3,9H2,1-2H3
InChIKeyKUBGWVVHHLHLGW-UHFFFAOYSA-N
MW281.76 g/mol
LogP4.63
Rot. Bonds5

About N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]butan-2-amine

N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]butan-2-amine (PubChem CID 4724571) has the molecular formula C15H17ClFNO and a molecular weight of 281.76 g/mol. Its IUPAC name is N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]butan-2-amine.

Molecular Properties

Compound NameN-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]butan-2-amine
PubChem CID4724571
Molecular FormulaC15H17ClFNO
Molecular Weight281.76 g/mol
Exact Mass281.10
IUPAC NameN-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]butan-2-amine
SMILESCCC(C)NCc1ccc(-c2ccc(F)c(Cl)c2)o1
InChIInChI=1S/C15H17ClFNO/c1-3-10(2)18-9-12-5-7-15(19-12)11-4-6-14(17)13(16)8-11/h4-8,10,18H,3,9H2,1-2H3
InChIKeyKUBGWVVHHLHLGW-UHFFFAOYSA-N
XLogP4.63
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.76
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]butan-2-amine?
The IUPAC name of N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]butan-2-amine (CID 4724571) is N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]butan-2-amine.
What is the SMILES notation for N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]butan-2-amine?
The canonical SMILES for N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]butan-2-amine is CCC(C)NCc1ccc(-c2ccc(F)c(Cl)c2)o1.
What is the InChIKey of N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]butan-2-amine?
The InChIKey is KUBGWVVHHLHLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFNO/c1-3-10(2)18-9-12-5-7-15(19-12)11-4-6-14(17)13(16)8-11/h4-8,10,18H,3,9H2,1-2H3.
What are the key properties of N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]butan-2-amine?
N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]butan-2-amine has a molecular weight of 281.76 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]butan-2-amine is sourced from PubChem (CID 4724571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).