N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-ethenoxypropan-1-amine

C13H16Cl2FNO — CID 43771248

IUPACN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-ethenoxypropan-1-amine
SMILESC=COCCCNC(C)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C13H16Cl2FNO/c1-3-18-6-4-5-17-9(2)10-7-13(16)12(15)8-11(10)14/h3,7-9,17H,1,4-6H2,2H3
InChIKeyXOMKLWFAAHYGSK-UHFFFAOYSA-N
MW292.18 g/mol
LogP4.33
Rot. Bonds7

About N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-ethenoxypropan-1-amine

N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-ethenoxypropan-1-amine (PubChem CID 43771248) has the molecular formula C13H16Cl2FNO and a molecular weight of 292.18 g/mol. Its IUPAC name is N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-ethenoxypropan-1-amine.

Molecular Properties

Compound NameN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-ethenoxypropan-1-amine
PubChem CID43771248
Molecular FormulaC13H16Cl2FNO
Molecular Weight292.18 g/mol
Exact Mass291.06
IUPAC NameN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-ethenoxypropan-1-amine
SMILESC=COCCCNC(C)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C13H16Cl2FNO/c1-3-18-6-4-5-17-9(2)10-7-13(16)12(15)8-11(10)14/h3,7-9,17H,1,4-6H2,2H3
InChIKeyXOMKLWFAAHYGSK-UHFFFAOYSA-N
XLogP4.33
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.18
LogP ≤ 54.33
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'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-ethenoxypropan-1-amine
CID 43207354
4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]butan-1-ol
CID 106840626
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]octan-1-amine
CID 115566984
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]prop-2-en-1-amine
CID 43231321
4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]butanoic acid
CID 60782893
5-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]pentanamide
CID 103529766
3-ethenoxy-N-[1-(2-methylphenyl)ethyl]propan-1-amine
CID 43207304
3-ethenoxy-N-[1-(2-methoxy-5-methylphenyl)ethyl]propan-1-amine
CID 43207324
methyl 2-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]acetate
CID 43228865
N-(2-cyclohexylethyl)-1-(2,4-dichloro-5-fluorophenyl)ethanamine
CID 63450527
3-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-2-methylpropan-1-ol
CID 65032240
3-ethenoxy-N-[1-(4-methylphenyl)ethyl]propan-1-amine
CID 43207255

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-ethenoxypropan-1-amine?
The IUPAC name of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-ethenoxypropan-1-amine (CID 43771248) is N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-ethenoxypropan-1-amine.
What is the SMILES notation for N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-ethenoxypropan-1-amine?
The canonical SMILES for N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-ethenoxypropan-1-amine is C=COCCCNC(C)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-ethenoxypropan-1-amine?
The InChIKey is XOMKLWFAAHYGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2FNO/c1-3-18-6-4-5-17-9(2)10-7-13(16)12(15)8-11(10)14/h3,7-9,17H,1,4-6H2,2H3.
What are the key properties of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-ethenoxypropan-1-amine?
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-ethenoxypropan-1-amine has a molecular weight of 292.18 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-ethenoxypropan-1-amine is sourced from PubChem (CID 43771248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).