1-(3-chloro-2-fluorophenyl)-N-ethyl-2-methylprop-2-en-1-amine

C12H15ClFN — CID 79177729

IUPAC1-(3-chloro-2-fluorophenyl)-N-ethyl-2-methylprop-2-en-1-amine
SMILESC=C(C)C(NCC)c1cccc(Cl)c1F
InChIInChI=1S/C12H15ClFN/c1-4-15-12(8(2)3)9-6-5-7-10(13)11(9)14/h5-7,12,15H,2,4H2,1,3H3
InChIKeyOGTWQDBBBYYXBO-UHFFFAOYSA-N
MW227.71 g/mol
LogP3.71
Rot. Bonds4

About 1-(3-chloro-2-fluorophenyl)-N-ethyl-2-methylprop-2-en-1-amine

1-(3-chloro-2-fluorophenyl)-N-ethyl-2-methylprop-2-en-1-amine (PubChem CID 79177729) has the molecular formula C12H15ClFN and a molecular weight of 227.71 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorophenyl)-N-ethyl-2-methylprop-2-en-1-amine.

Molecular Properties

Compound Name1-(3-chloro-2-fluorophenyl)-N-ethyl-2-methylprop-2-en-1-amine
PubChem CID79177729
Molecular FormulaC12H15ClFN
Molecular Weight227.71 g/mol
Exact Mass227.09
IUPAC Name1-(3-chloro-2-fluorophenyl)-N-ethyl-2-methylprop-2-en-1-amine
SMILESC=C(C)C(NCC)c1cccc(Cl)c1F
InChIInChI=1S/C12H15ClFN/c1-4-15-12(8(2)3)9-6-5-7-10(13)11(9)14/h5-7,12,15H,2,4H2,1,3H3
InChIKeyOGTWQDBBBYYXBO-UHFFFAOYSA-N
XLogP3.71
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-2-fluorophenyl)-2-methyl-N-propylprop-2-en-1-amine
CID 79177951
2-(3-chloro-2-fluorophenyl)-2-(ethylamino)acetamide
CID 114488098
(1S)-1-(3-chloro-2-fluorophenyl)-N-ethylethanamine
CID 126988283
1-(2,6-difluorophenyl)-N-ethyl-2-methylprop-2-en-1-amine
CID 79522808
N-[(3-chloro-2-fluorophenyl)-(2,3-dichlorophenyl)methyl]ethanamine
CID 64712464
1-(3-chloro-2-fluorophenyl)-N-ethyl-4,4,4-trifluorobutan-1-amine
CID 64712462
N-[(3-chloro-2-fluorophenyl)-(2,6-difluorophenyl)methyl]ethanamine
CID 64714724
1-(5-bromo-2-chlorophenyl)-N-ethyl-2-methylprop-2-en-1-amine
CID 105005522
1-(3-chloro-2-fluorophenyl)-2-(ethylamino)ethanol
CID 114488974
1-(3-bromo-2-chlorophenyl)-2-methyl-N-propylprop-2-en-1-amine
CID 105005563
1-(3-chloro-2-fluorophenyl)-N,4-dimethylpent-4-en-1-amine
CID 114474819
N-[(4-chloro-2,5-dimethylphenyl)-(3-chloro-2-fluorophenyl)methyl]ethanamine
CID 81267229

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorophenyl)-N-ethyl-2-methylprop-2-en-1-amine?
The IUPAC name of 1-(3-chloro-2-fluorophenyl)-N-ethyl-2-methylprop-2-en-1-amine (CID 79177729) is 1-(3-chloro-2-fluorophenyl)-N-ethyl-2-methylprop-2-en-1-amine.
What is the SMILES notation for 1-(3-chloro-2-fluorophenyl)-N-ethyl-2-methylprop-2-en-1-amine?
The canonical SMILES for 1-(3-chloro-2-fluorophenyl)-N-ethyl-2-methylprop-2-en-1-amine is C=C(C)C(NCC)c1cccc(Cl)c1F.
What is the InChIKey of 1-(3-chloro-2-fluorophenyl)-N-ethyl-2-methylprop-2-en-1-amine?
The InChIKey is OGTWQDBBBYYXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFN/c1-4-15-12(8(2)3)9-6-5-7-10(13)11(9)14/h5-7,12,15H,2,4H2,1,3H3.
What are the key properties of 1-(3-chloro-2-fluorophenyl)-N-ethyl-2-methylprop-2-en-1-amine?
1-(3-chloro-2-fluorophenyl)-N-ethyl-2-methylprop-2-en-1-amine has a molecular weight of 227.71 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-fluorophenyl)-N-ethyl-2-methylprop-2-en-1-amine is sourced from PubChem (CID 79177729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).