N-(2-chloroprop-2-enyl)-1-(2-fluorophenyl)but-3-en-1-amine

C13H15ClFN — CID 115891033

IUPACN-(2-chloroprop-2-enyl)-1-(2-fluorophenyl)but-3-en-1-amine
SMILESC=CCC(NCC(=C)Cl)c1ccccc1F
InChIInChI=1S/C13H15ClFN/c1-3-6-13(16-9-10(2)14)11-7-4-5-8-12(11)15/h3-5,7-8,13,16H,1-2,6,9H2
InChIKeyKYQNFGLMUAGSQD-UHFFFAOYSA-N
MW239.72 g/mol
LogP3.79
Rot. Bonds6

About N-(2-chloroprop-2-enyl)-1-(2-fluorophenyl)but-3-en-1-amine

N-(2-chloroprop-2-enyl)-1-(2-fluorophenyl)but-3-en-1-amine (PubChem CID 115891033) has the molecular formula C13H15ClFN and a molecular weight of 239.72 g/mol. Its IUPAC name is N-(2-chloroprop-2-enyl)-1-(2-fluorophenyl)but-3-en-1-amine.

Molecular Properties

Compound NameN-(2-chloroprop-2-enyl)-1-(2-fluorophenyl)but-3-en-1-amine
PubChem CID115891033
Molecular FormulaC13H15ClFN
Molecular Weight239.72 g/mol
Exact Mass239.09
IUPAC NameN-(2-chloroprop-2-enyl)-1-(2-fluorophenyl)but-3-en-1-amine
SMILESC=CCC(NCC(=C)Cl)c1ccccc1F
InChIInChI=1S/C13H15ClFN/c1-3-6-13(16-9-10(2)14)11-7-4-5-8-12(11)15/h3-5,7-8,13,16H,1-2,6,9H2
InChIKeyKYQNFGLMUAGSQD-UHFFFAOYSA-N
XLogP3.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.72
LogP ≤ 53.79
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

2-[1-(2-fluorophenyl)but-3-enylamino]ethanol
CID 115755860
N-(cyclopropylmethyl)-1-(2-fluorophenyl)but-3-en-1-amine
CID 115755868
N-[1-(2-fluorophenyl)but-3-enyl]pentan-1-amine
CID 4711979
1-(2-fluorophenyl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine
CID 114616027
2-[1-(2-fluorophenyl)propylamino]acetamide
CID 112676826
1-(4-chloro-2-fluorophenyl)-N-propylbut-3-en-1-amine
CID 63081783
1-(5-bromo-2-fluorophenyl)-N-ethylbut-3-en-1-amine
CID 116660748
(1R)-1-(2,6-difluorophenyl)but-3-en-1-ol
CID 101125248
2-(2-fluorophenyl)but-3-enylphosphonic acid
CID 66796396
1,1-bis[(2,4-dimethoxyphenyl)methyl]-3-[1-(2-fluorophenyl)but-3-enyl]urea
CID 144615588
1-(2-fluorophenyl)-N-methyl-3-methylidenepentan-1-amine
CID 66037563
2-(2-fluorophenyl)-2-(prop-2-enylamino)acetonitrile
CID 62354655

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroprop-2-enyl)-1-(2-fluorophenyl)but-3-en-1-amine?
The IUPAC name of N-(2-chloroprop-2-enyl)-1-(2-fluorophenyl)but-3-en-1-amine (CID 115891033) is N-(2-chloroprop-2-enyl)-1-(2-fluorophenyl)but-3-en-1-amine.
What is the SMILES notation for N-(2-chloroprop-2-enyl)-1-(2-fluorophenyl)but-3-en-1-amine?
The canonical SMILES for N-(2-chloroprop-2-enyl)-1-(2-fluorophenyl)but-3-en-1-amine is C=CCC(NCC(=C)Cl)c1ccccc1F.
What is the InChIKey of N-(2-chloroprop-2-enyl)-1-(2-fluorophenyl)but-3-en-1-amine?
The InChIKey is KYQNFGLMUAGSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN/c1-3-6-13(16-9-10(2)14)11-7-4-5-8-12(11)15/h3-5,7-8,13,16H,1-2,6,9H2.
What are the key properties of N-(2-chloroprop-2-enyl)-1-(2-fluorophenyl)but-3-en-1-amine?
N-(2-chloroprop-2-enyl)-1-(2-fluorophenyl)but-3-en-1-amine has a molecular weight of 239.72 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroprop-2-enyl)-1-(2-fluorophenyl)but-3-en-1-amine is sourced from PubChem (CID 115891033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).