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

C13H19ClFN — CID 103041007

IUPAC2-[(3-chloro-4-fluorophenyl)methyl]-N-ethylbutan-1-amine
SMILESCCNCC(CC)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H19ClFN/c1-3-10(9-16-4-2)7-11-5-6-13(15)12(14)8-11/h5-6,8,10,16H,3-4,7,9H2,1-2H3
InChIKeyPTGHSQYPAPGFGP-UHFFFAOYSA-N
MW243.75 g/mol
LogP3.66
Rot. Bonds6

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

2-[(3-chloro-4-fluorophenyl)methyl]-N-ethylbutan-1-amine (PubChem CID 103041007) has the molecular formula C13H19ClFN and a molecular weight of 243.75 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl]-N-ethylbutan-1-amine.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methyl]-N-ethylbutan-1-amine
PubChem CID103041007
Molecular FormulaC13H19ClFN
Molecular Weight243.75 g/mol
Exact Mass243.12
IUPAC Name2-[(3-chloro-4-fluorophenyl)methyl]-N-ethylbutan-1-amine
SMILESCCNCC(CC)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H19ClFN/c1-3-10(9-16-4-2)7-11-5-6-13(15)12(14)8-11/h5-6,8,10,16H,3-4,7,9H2,1-2H3
InChIKeyPTGHSQYPAPGFGP-UHFFFAOYSA-N
XLogP3.66
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.75
LogP ≤ 53.66
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-ethylbutan-1-amine?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-N-ethylbutan-1-amine (CID 103041007) is 2-[(3-chloro-4-fluorophenyl)methyl]-N-ethylbutan-1-amine.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methyl]-N-ethylbutan-1-amine?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl]-N-ethylbutan-1-amine is CCNCC(CC)Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methyl]-N-ethylbutan-1-amine?
The InChIKey is PTGHSQYPAPGFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFN/c1-3-10(9-16-4-2)7-11-5-6-13(15)12(14)8-11/h5-6,8,10,16H,3-4,7,9H2,1-2H3.
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methyl]-N-ethylbutan-1-amine?
2-[(3-chloro-4-fluorophenyl)methyl]-N-ethylbutan-1-amine has a molecular weight of 243.75 g/mol, XLogP of 3.66, 6 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-ethylbutan-1-amine is sourced from PubChem (CID 103041007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).