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

C13H17ClFNO — CID 43207354

IUPACN-[1-(3-chloro-4-fluorophenyl)ethyl]-3-ethenoxypropan-1-amine
SMILESC=COCCCNC(C)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H17ClFNO/c1-3-17-8-4-7-16-10(2)11-5-6-13(15)12(14)9-11/h3,5-6,9-10,16H,1,4,7-8H2,2H3
InChIKeyOIYZRETWPFNLGZ-UHFFFAOYSA-N
MW257.74 g/mol
LogP3.68
Rot. Bonds7

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

N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-ethenoxypropan-1-amine (PubChem CID 43207354) has the molecular formula C13H17ClFNO and a molecular weight of 257.74 g/mol. Its IUPAC name is N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-ethenoxypropan-1-amine.

Molecular Properties

Compound NameN-[1-(3-chloro-4-fluorophenyl)ethyl]-3-ethenoxypropan-1-amine
PubChem CID43207354
Molecular FormulaC13H17ClFNO
Molecular Weight257.74 g/mol
Exact Mass257.10
IUPAC NameN-[1-(3-chloro-4-fluorophenyl)ethyl]-3-ethenoxypropan-1-amine
SMILESC=COCCCNC(C)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H17ClFNO/c1-3-17-8-4-7-16-10(2)11-5-6-13(15)12(14)9-11/h3,5-6,9-10,16H,1,4,7-8H2,2H3
InChIKeyOIYZRETWPFNLGZ-UHFFFAOYSA-N
XLogP3.68
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-ethenoxypropan-1-amine
CID 43771248
3-ethenoxy-N-[1-(4-methylphenyl)ethyl]propan-1-amine
CID 43207255
1-(3-chloro-4-fluorophenyl)-N-(2-ethoxyethyl)ethanamine
CID 43590710
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-ethenoxypropan-1-amine
CID 43207293
N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-cyclopropylpropan-1-amine
CID 115638957
4-[1-(3-ethenoxypropylamino)ethyl]-2-methoxyphenol
CID 43207308
3-[1-(3-chloro-4-fluorophenyl)ethylamino]propanenitrile
CID 43207707
3-ethenoxy-N-[1-[4-(2-methylpropoxy)phenyl]ethyl]propan-1-amine
CID 43102840
N-[1-(3-chloro-4-fluorophenyl)ethyl]-2,3-dimethoxypropan-1-amine
CID 113368479
methyl 3-[1-(3-chloro-4-fluorophenyl)ethylamino]propanoate
CID 43139693
N-[1-(3,4-dichlorophenyl)ethyl]-3-propan-2-yloxypropan-1-amine
CID 43105122
1-[1-(3-chloro-4-fluorophenyl)ethylamino]pentan-3-ol
CID 113262788

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-ethenoxypropan-1-amine?
The IUPAC name of N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-ethenoxypropan-1-amine (CID 43207354) is N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-ethenoxypropan-1-amine.
What is the SMILES notation for N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-ethenoxypropan-1-amine?
The canonical SMILES for N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-ethenoxypropan-1-amine is C=COCCCNC(C)c1ccc(F)c(Cl)c1.
What is the InChIKey of N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-ethenoxypropan-1-amine?
The InChIKey is OIYZRETWPFNLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO/c1-3-17-8-4-7-16-10(2)11-5-6-13(15)12(14)9-11/h3,5-6,9-10,16H,1,4,7-8H2,2H3.
What are the key properties of N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-ethenoxypropan-1-amine?
N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-ethenoxypropan-1-amine has a molecular weight of 257.74 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-ethenoxypropan-1-amine is sourced from PubChem (CID 43207354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).