1-(4-chloro-3-fluorophenyl)-N-methylpent-3-yn-1-amine

C12H13ClFN — CID 107992287

IUPAC1-(4-chloro-3-fluorophenyl)-N-methylpent-3-yn-1-amine
SMILESCC#CCC(NC)c1ccc(Cl)c(F)c1
InChIInChI=1S/C12H13ClFN/c1-3-4-5-12(15-2)9-6-7-10(13)11(14)8-9/h6-8,12,15H,5H2,1-2H3
InChIKeyRWGSAVJOZNFNNG-UHFFFAOYSA-N
MW225.69 g/mol
LogP3.15
Rot. Bonds3

About 1-(4-chloro-3-fluorophenyl)-N-methylpent-3-yn-1-amine

1-(4-chloro-3-fluorophenyl)-N-methylpent-3-yn-1-amine (PubChem CID 107992287) has the molecular formula C12H13ClFN and a molecular weight of 225.69 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)-N-methylpent-3-yn-1-amine.

Molecular Properties

Compound Name1-(4-chloro-3-fluorophenyl)-N-methylpent-3-yn-1-amine
PubChem CID107992287
Molecular FormulaC12H13ClFN
Molecular Weight225.69 g/mol
Exact Mass225.07
IUPAC Name1-(4-chloro-3-fluorophenyl)-N-methylpent-3-yn-1-amine
SMILESCC#CCC(NC)c1ccc(Cl)c(F)c1
InChIInChI=1S/C12H13ClFN/c1-3-4-5-12(15-2)9-6-7-10(13)11(14)8-9/h6-8,12,15H,5H2,1-2H3
InChIKeyRWGSAVJOZNFNNG-UHFFFAOYSA-N
XLogP3.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.69
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-methylphenyl)-N-methylpent-3-yn-1-amine
CID 115820022
1-(4-chloro-3-fluorophenyl)-N-methylethane-1,2-diamine
CID 62066014
1-(4-chloro-3-fluorophenyl)-N-ethylhex-4-yn-1-amine
CID 107995179
1-(4-chloro-3-fluorophenyl)-N-methylhex-5-yn-1-amine
CID 107995061
1-(3,4-dichlorophenyl)pent-3-ynylhydrazine
CID 105257080
1-(3,4-dichlorophenyl)-N-methylhex-4-yn-1-amine
CID 104807089
1-(2-chloro-3-fluorophenyl)-N-methylpent-3-yn-1-amine
CID 115819172
1-(4-chloro-3-fluorophenyl)-2-(2,6-dimethylphenyl)-N-methylethanamine
CID 107994783
1-(4-chloro-3-fluorophenyl)-2-(4-iodophenyl)-N-methylethanamine
CID 107993415
1-(4-chloro-3-fluorophenyl)-N-methyl-3-phenylpropan-1-amine
CID 107991975
N-methyl-1-[4-(trifluoromethyl)phenyl]pent-3-yn-1-amine
CID 115819277
2-(2-chloro-3-fluorophenyl)-1-(4-chloro-3-fluorophenyl)-N-methylethanamine
CID 107995020

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)-N-methylpent-3-yn-1-amine?
The IUPAC name of 1-(4-chloro-3-fluorophenyl)-N-methylpent-3-yn-1-amine (CID 107992287) is 1-(4-chloro-3-fluorophenyl)-N-methylpent-3-yn-1-amine.
What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)-N-methylpent-3-yn-1-amine?
The canonical SMILES for 1-(4-chloro-3-fluorophenyl)-N-methylpent-3-yn-1-amine is CC#CCC(NC)c1ccc(Cl)c(F)c1.
What is the InChIKey of 1-(4-chloro-3-fluorophenyl)-N-methylpent-3-yn-1-amine?
The InChIKey is RWGSAVJOZNFNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN/c1-3-4-5-12(15-2)9-6-7-10(13)11(14)8-9/h6-8,12,15H,5H2,1-2H3.
What are the key properties of 1-(4-chloro-3-fluorophenyl)-N-methylpent-3-yn-1-amine?
1-(4-chloro-3-fluorophenyl)-N-methylpent-3-yn-1-amine has a molecular weight of 225.69 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluorophenyl)-N-methylpent-3-yn-1-amine is sourced from PubChem (CID 107992287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).