2-[(3-chloro-4-fluorophenyl)methyl]-N-ethyl-4-methylpentan-1-amine

C15H23ClFN — CID 103040988

IUPAC2-[(3-chloro-4-fluorophenyl)methyl]-N-ethyl-4-methylpentan-1-amine
SMILESCCNCC(Cc1ccc(F)c(Cl)c1)CC(C)C
InChIInChI=1S/C15H23ClFN/c1-4-18-10-13(7-11(2)3)8-12-5-6-15(17)14(16)9-12/h5-6,9,11,13,18H,4,7-8,10H2,1-3H3
InChIKeyDPGAQCONDWDBOJ-UHFFFAOYSA-N
MW271.81 g/mol
LogP4.29
Rot. Bonds7

About 2-[(3-chloro-4-fluorophenyl)methyl]-N-ethyl-4-methylpentan-1-amine

2-[(3-chloro-4-fluorophenyl)methyl]-N-ethyl-4-methylpentan-1-amine (PubChem CID 103040988) has the molecular formula C15H23ClFN and a molecular weight of 271.81 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl]-N-ethyl-4-methylpentan-1-amine.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methyl]-N-ethyl-4-methylpentan-1-amine
PubChem CID103040988
Molecular FormulaC15H23ClFN
Molecular Weight271.81 g/mol
Exact Mass271.15
IUPAC Name2-[(3-chloro-4-fluorophenyl)methyl]-N-ethyl-4-methylpentan-1-amine
SMILESCCNCC(Cc1ccc(F)c(Cl)c1)CC(C)C
InChIInChI=1S/C15H23ClFN/c1-4-18-10-13(7-11(2)3)8-12-5-6-15(17)14(16)9-12/h5-6,9,11,13,18H,4,7-8,10H2,1-3H3
InChIKeyDPGAQCONDWDBOJ-UHFFFAOYSA-N
XLogP4.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.81
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-N-ethyl-4-methylpentan-1-amine?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-N-ethyl-4-methylpentan-1-amine (CID 103040988) is 2-[(3-chloro-4-fluorophenyl)methyl]-N-ethyl-4-methylpentan-1-amine.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methyl]-N-ethyl-4-methylpentan-1-amine?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl]-N-ethyl-4-methylpentan-1-amine is CCNCC(Cc1ccc(F)c(Cl)c1)CC(C)C.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methyl]-N-ethyl-4-methylpentan-1-amine?
The InChIKey is DPGAQCONDWDBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClFN/c1-4-18-10-13(7-11(2)3)8-12-5-6-15(17)14(16)9-12/h5-6,9,11,13,18H,4,7-8,10H2,1-3H3.
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methyl]-N-ethyl-4-methylpentan-1-amine?
2-[(3-chloro-4-fluorophenyl)methyl]-N-ethyl-4-methylpentan-1-amine has a molecular weight of 271.81 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)methyl]-N-ethyl-4-methylpentan-1-amine is sourced from PubChem (CID 103040988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).