1-(2-chloro-3-fluorophenyl)-N-methylpent-3-yn-1-amine

C12H13ClFN — CID 115819172

IUPAC1-(2-chloro-3-fluorophenyl)-N-methylpent-3-yn-1-amine
SMILESCC#CCC(NC)c1cccc(F)c1Cl
InChIInChI=1S/C12H13ClFN/c1-3-4-8-11(15-2)9-6-5-7-10(14)12(9)13/h5-7,11,15H,8H2,1-2H3
InChIKeyOJSSNEFYEMZYGQ-UHFFFAOYSA-N
MW225.69 g/mol
LogP3.15
Rot. Bonds3

About 1-(2-chloro-3-fluorophenyl)-N-methylpent-3-yn-1-amine

1-(2-chloro-3-fluorophenyl)-N-methylpent-3-yn-1-amine (PubChem CID 115819172) has the molecular formula C12H13ClFN and a molecular weight of 225.69 g/mol. Its IUPAC name is 1-(2-chloro-3-fluorophenyl)-N-methylpent-3-yn-1-amine.

Molecular Properties

Compound Name1-(2-chloro-3-fluorophenyl)-N-methylpent-3-yn-1-amine
PubChem CID115819172
Molecular FormulaC12H13ClFN
Molecular Weight225.69 g/mol
Exact Mass225.07
IUPAC Name1-(2-chloro-3-fluorophenyl)-N-methylpent-3-yn-1-amine
SMILESCC#CCC(NC)c1cccc(F)c1Cl
InChIInChI=1S/C12H13ClFN/c1-3-4-8-11(15-2)9-6-5-7-10(14)12(9)13/h5-7,11,15H,8H2,1-2H3
InChIKeyOJSSNEFYEMZYGQ-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-bromo-2-chlorophenyl)-N-methylpent-3-yn-1-amine
CID 115819876
1-(3-bromo-2-fluorophenyl)-N-methylpent-3-yn-1-amine
CID 107952556
1-(2-chloro-3-fluorophenyl)pent-3-yn-1-amine
CID 115819719
(2R)-2-(2-chloro-3-fluorophenyl)-2-(methylamino)ethanol
CID 130642132
1,2-bis(2-chloro-3-fluorophenyl)-N-methylethanamine
CID 105032290
1-(2-chloro-3-fluorophenyl)-N,3-dimethylbut-3-en-1-amine
CID 105003778
1-(2-chlorofuran-3-yl)-N-methylpent-3-yn-1-amine
CID 106691599
1-(4-chloro-3-fluorophenyl)-N-methylpent-3-yn-1-amine
CID 107992287
1-(2,3-difluorophenyl)-N-ethylpent-3-yn-1-amine
CID 115819469
1-(2-chloro-3-fluorophenyl)-2-(2,5-difluorophenyl)-N-methylethanamine
CID 115809397
2-(2-chloro-3-fluorophenyl)-1-(2-chloro-3-methylphenyl)-N-methylethanamine
CID 105032442
1-(2-chloro-6-fluorophenyl)-N-methylhex-4-yn-2-amine
CID 63022661

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-fluorophenyl)-N-methylpent-3-yn-1-amine?
The IUPAC name of 1-(2-chloro-3-fluorophenyl)-N-methylpent-3-yn-1-amine (CID 115819172) is 1-(2-chloro-3-fluorophenyl)-N-methylpent-3-yn-1-amine.
What is the SMILES notation for 1-(2-chloro-3-fluorophenyl)-N-methylpent-3-yn-1-amine?
The canonical SMILES for 1-(2-chloro-3-fluorophenyl)-N-methylpent-3-yn-1-amine is CC#CCC(NC)c1cccc(F)c1Cl.
What is the InChIKey of 1-(2-chloro-3-fluorophenyl)-N-methylpent-3-yn-1-amine?
The InChIKey is OJSSNEFYEMZYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN/c1-3-4-8-11(15-2)9-6-5-7-10(14)12(9)13/h5-7,11,15H,8H2,1-2H3.
What are the key properties of 1-(2-chloro-3-fluorophenyl)-N-methylpent-3-yn-1-amine?
1-(2-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-(2-chloro-3-fluorophenyl)-N-methylpent-3-yn-1-amine is sourced from PubChem (CID 115819172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).