N-[1-(4-chloro-3-fluorophenyl)ethyl]but-3-en-1-amine

C12H15ClFN — CID 115901843

IUPACN-[1-(4-chloro-3-fluorophenyl)ethyl]but-3-en-1-amine
SMILESC=CCCNC(C)c1ccc(Cl)c(F)c1
InChIInChI=1S/C12H15ClFN/c1-3-4-7-15-9(2)10-5-6-11(13)12(14)8-10/h3,5-6,8-9,15H,1,4,7H2,2H3
InChIKeyAMUREZAZWJHIJG-UHFFFAOYSA-N
MW227.71 g/mol
LogP3.71
Rot. Bonds5

About N-[1-(4-chloro-3-fluorophenyl)ethyl]but-3-en-1-amine

N-[1-(4-chloro-3-fluorophenyl)ethyl]but-3-en-1-amine (PubChem CID 115901843) has the molecular formula C12H15ClFN and a molecular weight of 227.71 g/mol. Its IUPAC name is N-[1-(4-chloro-3-fluorophenyl)ethyl]but-3-en-1-amine.

Molecular Properties

Compound NameN-[1-(4-chloro-3-fluorophenyl)ethyl]but-3-en-1-amine
PubChem CID115901843
Molecular FormulaC12H15ClFN
Molecular Weight227.71 g/mol
Exact Mass227.09
IUPAC NameN-[1-(4-chloro-3-fluorophenyl)ethyl]but-3-en-1-amine
SMILESC=CCCNC(C)c1ccc(Cl)c(F)c1
InChIInChI=1S/C12H15ClFN/c1-3-4-7-15-9(2)10-5-6-11(13)12(14)8-10/h3,5-6,8-9,15H,1,4,7H2,2H3
InChIKeyAMUREZAZWJHIJG-UHFFFAOYSA-N
XLogP3.71
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.71
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[1-(4-chloro-3-fluorophenyl)ethyl]pent-3-en-1-amine
CID 115890259
N-[1-(4-chloro-3-fluorophenyl)ethyl]decan-1-amine
CID 83059630
N-[1-(4-chloro-3-fluorophenyl)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 82994703
5-[1-(4-chloro-3-fluorophenyl)ethylamino]pentan-1-ol
CID 103914694
1-(4-chloro-3-fluorophenyl)-N-(pyridin-4-ylmethyl)ethanamine
CID 82889677
1-(4-chloro-3-fluorophenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
CID 82994637
N-[(4-chloro-3-fluorophenyl)methyl]-1-(3,4-dichlorophenyl)ethanamine
CID 63420735
N-[1-(4-chloro-3-fluorophenyl)ethyl]-2,3,3-trimethylbutan-1-amine
CID 83141596
N-[(1R)-1-(3-methylphenyl)ethyl]but-3-en-1-amine
CID 81361218
N-[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]hydroxylamine
CID 130054500
N-[1-(4-chloro-3-fluorophenyl)ethyl]propan-2-amine
CID 59146352
4-[1-(4-chloro-3-fluorophenyl)ethylamino]-3,3-dimethylbutan-1-ol
CID 113345013

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chloro-3-fluorophenyl)ethyl]but-3-en-1-amine?
The IUPAC name of N-[1-(4-chloro-3-fluorophenyl)ethyl]but-3-en-1-amine (CID 115901843) is N-[1-(4-chloro-3-fluorophenyl)ethyl]but-3-en-1-amine.
What is the SMILES notation for N-[1-(4-chloro-3-fluorophenyl)ethyl]but-3-en-1-amine?
The canonical SMILES for N-[1-(4-chloro-3-fluorophenyl)ethyl]but-3-en-1-amine is C=CCCNC(C)c1ccc(Cl)c(F)c1.
What is the InChIKey of N-[1-(4-chloro-3-fluorophenyl)ethyl]but-3-en-1-amine?
The InChIKey is AMUREZAZWJHIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFN/c1-3-4-7-15-9(2)10-5-6-11(13)12(14)8-10/h3,5-6,8-9,15H,1,4,7H2,2H3.
What are the key properties of N-[1-(4-chloro-3-fluorophenyl)ethyl]but-3-en-1-amine?
N-[1-(4-chloro-3-fluorophenyl)ethyl]but-3-en-1-amine has a molecular weight of 227.71 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chloro-3-fluorophenyl)ethyl]but-3-en-1-amine is sourced from PubChem (CID 115901843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).