N-[1-(3-chloro-2-fluorophenyl)propyl]but-3-en-2-amine

C13H17ClFN — CID 104705480

IUPACN-[1-(3-chloro-2-fluorophenyl)propyl]but-3-en-2-amine
SMILESC=CC(C)NC(CC)c1cccc(Cl)c1F
InChIInChI=1S/C13H17ClFN/c1-4-9(3)16-12(5-2)10-7-6-8-11(14)13(10)15/h4,6-9,12,16H,1,5H2,2-3H3
InChIKeyDAOQAWZKPUITID-UHFFFAOYSA-N
MW241.74 g/mol
LogP4.09
Rot. Bonds5

About N-[1-(3-chloro-2-fluorophenyl)propyl]but-3-en-2-amine

N-[1-(3-chloro-2-fluorophenyl)propyl]but-3-en-2-amine (PubChem CID 104705480) has the molecular formula C13H17ClFN and a molecular weight of 241.74 g/mol. Its IUPAC name is N-[1-(3-chloro-2-fluorophenyl)propyl]but-3-en-2-amine.

Molecular Properties

Compound NameN-[1-(3-chloro-2-fluorophenyl)propyl]but-3-en-2-amine
PubChem CID104705480
Molecular FormulaC13H17ClFN
Molecular Weight241.74 g/mol
Exact Mass241.10
IUPAC NameN-[1-(3-chloro-2-fluorophenyl)propyl]but-3-en-2-amine
SMILESC=CC(C)NC(CC)c1cccc(Cl)c1F
InChIInChI=1S/C13H17ClFN/c1-4-9(3)16-12(5-2)10-7-6-8-11(14)13(10)15/h4,6-9,12,16H,1,5H2,2-3H3
InChIKeyDAOQAWZKPUITID-UHFFFAOYSA-N
XLogP4.09
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.74
LogP ≤ 54.09
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

(2R)-2-[[(1S)-1-(3-chloro-2-fluorophenyl)propyl]amino]propan-1-ol
CID 99636952
1-(3-chloro-2-fluorophenyl)-N-prop-2-ynylpropan-1-amine
CID 104705410
1-(3-chloro-2-fluorophenyl)-N-ethyloct-7-en-1-amine
CID 107009145
[1-(3-chloro-2-fluorophenyl)-3-ethylpentyl]hydrazine
CID 105223483
(1S)-1-(3-chloro-2-fluorophenyl)-N-ethylethanamine
CID 126988283
2-(3-chloro-2-fluorophenyl)-2-(methylamino)ethanol
CID 112704196
(2R)-2-(3-chloro-2-fluorophenyl)-2-(methylamino)ethanol
CID 130706318
1-(3-chloro-2-fluorophenyl)-N,4-dimethylpent-4-en-1-amine
CID 114474819
[1-(3-chloro-2-fluorophenyl)-4-methylpent-4-enyl]hydrazine
CID 105223337
2-(3-chloro-2-fluorophenyl)-2-(2-methylpropylamino)ethanol
CID 114488494
1-(3-chloro-2-fluorophenyl)-N-ethyl-2-methylprop-2-en-1-amine
CID 79177729
1-(3-chloro-2-fluorophenyl)-2-methyl-N-propylbutan-1-amine
CID 79444566

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-2-fluorophenyl)propyl]but-3-en-2-amine?
The IUPAC name of N-[1-(3-chloro-2-fluorophenyl)propyl]but-3-en-2-amine (CID 104705480) is N-[1-(3-chloro-2-fluorophenyl)propyl]but-3-en-2-amine.
What is the SMILES notation for N-[1-(3-chloro-2-fluorophenyl)propyl]but-3-en-2-amine?
The canonical SMILES for N-[1-(3-chloro-2-fluorophenyl)propyl]but-3-en-2-amine is C=CC(C)NC(CC)c1cccc(Cl)c1F.
What is the InChIKey of N-[1-(3-chloro-2-fluorophenyl)propyl]but-3-en-2-amine?
The InChIKey is DAOQAWZKPUITID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFN/c1-4-9(3)16-12(5-2)10-7-6-8-11(14)13(10)15/h4,6-9,12,16H,1,5H2,2-3H3.
What are the key properties of N-[1-(3-chloro-2-fluorophenyl)propyl]but-3-en-2-amine?
N-[1-(3-chloro-2-fluorophenyl)propyl]but-3-en-2-amine has a molecular weight of 241.74 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloro-2-fluorophenyl)propyl]but-3-en-2-amine is sourced from PubChem (CID 104705480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).