N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]prop-2-en-1-amine

C11H12Cl2FN — CID 43231321

IUPACN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]prop-2-en-1-amine
SMILESC=CCNC(C)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C11H12Cl2FN/c1-3-4-15-7(2)8-5-11(14)10(13)6-9(8)12/h3,5-7,15H,1,4H2,2H3
InChIKeyFWOSRRUKBZMKLJ-UHFFFAOYSA-N
MW248.13 g/mol
LogP3.97
Rot. Bonds4

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

N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]prop-2-en-1-amine (PubChem CID 43231321) has the molecular formula C11H12Cl2FN and a molecular weight of 248.13 g/mol. Its IUPAC name is N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]prop-2-en-1-amine
PubChem CID43231321
Molecular FormulaC11H12Cl2FN
Molecular Weight248.13 g/mol
Exact Mass247.03
IUPAC NameN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]prop-2-en-1-amine
SMILESC=CCNC(C)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C11H12Cl2FN/c1-3-4-15-7(2)8-5-11(14)10(13)6-9(8)12/h3,5-7,15H,1,4H2,2H3
InChIKeyFWOSRRUKBZMKLJ-UHFFFAOYSA-N
XLogP3.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.13
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-ethenoxypropan-1-amine
CID 43771248
3-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-2-methylpropan-1-ol
CID 65032240
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
methyl 2-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]acetate
CID 43228865
N'-cyclopropyl-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-N'-methylethane-1,2-diamine
CID 62975546
1-(2,4-dichloro-5-fluorophenyl)-N-(pyridin-4-ylmethyl)ethanamine
CID 43223896
1-(2,4-dichloro-5-fluorophenyl)-N-ethoxyethanamine
CID 82709029
4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]butanoic acid
CID 60782893
N-(4-acetamidophenyl)-2-[[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetamide
CID 9377778
1-(2,4-dichloro-5-fluorophenyl)-N-(2-pyridin-3-ylethyl)ethanamine
CID 60913070
2-(2,4-dichloro-5-fluorophenyl)-N-propan-2-ylpropan-1-amine
CID 66438476

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]prop-2-en-1-amine?
The IUPAC name of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]prop-2-en-1-amine (CID 43231321) is N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]prop-2-en-1-amine.
What is the SMILES notation for N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]prop-2-en-1-amine?
The canonical SMILES for N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]prop-2-en-1-amine is C=CCNC(C)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]prop-2-en-1-amine?
The InChIKey is FWOSRRUKBZMKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2FN/c1-3-4-15-7(2)8-5-11(14)10(13)6-9(8)12/h3,5-7,15H,1,4H2,2H3.
What are the key properties of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]prop-2-en-1-amine?
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]prop-2-en-1-amine has a molecular weight of 248.13 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]prop-2-en-1-amine is sourced from PubChem (CID 43231321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).