3-(3-chloro-4-fluorophenyl)-2-methyl-N-propylpropan-1-amine

C13H19ClFN — CID 103040983

IUPAC3-(3-chloro-4-fluorophenyl)-2-methyl-N-propylpropan-1-amine
SMILESCCCNCC(C)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H19ClFN/c1-3-6-16-9-10(2)7-11-4-5-13(15)12(14)8-11/h4-5,8,10,16H,3,6-7,9H2,1-2H3
InChIKeyWILNNSOHUWGHAC-UHFFFAOYSA-N
MW243.75 g/mol
LogP3.66
Rot. Bonds6

About 3-(3-chloro-4-fluorophenyl)-2-methyl-N-propylpropan-1-amine

3-(3-chloro-4-fluorophenyl)-2-methyl-N-propylpropan-1-amine (PubChem CID 103040983) has the molecular formula C13H19ClFN and a molecular weight of 243.75 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-2-methyl-N-propylpropan-1-amine.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-2-methyl-N-propylpropan-1-amine
PubChem CID103040983
Molecular FormulaC13H19ClFN
Molecular Weight243.75 g/mol
Exact Mass243.12
IUPAC Name3-(3-chloro-4-fluorophenyl)-2-methyl-N-propylpropan-1-amine
SMILESCCCNCC(C)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H19ClFN/c1-3-6-16-9-10(2)7-11-4-5-13(15)12(14)8-11/h4-5,8,10,16H,3,6-7,9H2,1-2H3
InChIKeyWILNNSOHUWGHAC-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

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-2-methyl-N-propylpropan-1-amine?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-2-methyl-N-propylpropan-1-amine (CID 103040983) is 3-(3-chloro-4-fluorophenyl)-2-methyl-N-propylpropan-1-amine.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-2-methyl-N-propylpropan-1-amine?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-2-methyl-N-propylpropan-1-amine is CCCNCC(C)Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-2-methyl-N-propylpropan-1-amine?
The InChIKey is WILNNSOHUWGHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFN/c1-3-6-16-9-10(2)7-11-4-5-13(15)12(14)8-11/h4-5,8,10,16H,3,6-7,9H2,1-2H3.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-2-methyl-N-propylpropan-1-amine?
3-(3-chloro-4-fluorophenyl)-2-methyl-N-propylpropan-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 3-(3-chloro-4-fluorophenyl)-2-methyl-N-propylpropan-1-amine is sourced from PubChem (CID 103040983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).