1-(2-chloro-3-fluorophenyl)pent-3-yn-1-amine

C11H11ClFN — CID 115819719

IUPAC1-(2-chloro-3-fluorophenyl)pent-3-yn-1-amine
SMILESCC#CCC(N)c1cccc(F)c1Cl
InChIInChI=1S/C11H11ClFN/c1-2-3-7-10(14)8-5-4-6-9(13)11(8)12/h4-6,10H,7,14H2,1H3
InChIKeyPSXXLLGEFHYJHW-UHFFFAOYSA-N
MW211.67 g/mol
LogP2.89
Rot. Bonds2

About 1-(2-chloro-3-fluorophenyl)pent-3-yn-1-amine

1-(2-chloro-3-fluorophenyl)pent-3-yn-1-amine (PubChem CID 115819719) has the molecular formula C11H11ClFN and a molecular weight of 211.67 g/mol. Its IUPAC name is 1-(2-chloro-3-fluorophenyl)pent-3-yn-1-amine.

Molecular Properties

Compound Name1-(2-chloro-3-fluorophenyl)pent-3-yn-1-amine
PubChem CID115819719
Molecular FormulaC11H11ClFN
Molecular Weight211.67 g/mol
Exact Mass211.06
IUPAC Name1-(2-chloro-3-fluorophenyl)pent-3-yn-1-amine
SMILESCC#CCC(N)c1cccc(F)c1Cl
InChIInChI=1S/C11H11ClFN/c1-2-3-7-10(14)8-5-4-6-9(13)11(8)12/h4-6,10H,7,14H2,1H3
InChIKeyPSXXLLGEFHYJHW-UHFFFAOYSA-N
XLogP2.89
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.67
LogP ≤ 52.89
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-(2-chloro-3-fluorophenyl)-N-methylpent-3-yn-1-amine
CID 115819172
(1S)-1-(2-chloro-3-fluorophenyl)propane-1,3-diamine
CID 171222588
(1S)-1-(2-chloro-3-fluorophenyl)-3-methylbutan-1-amine
CID 131303986
(1S)-1-(2-chloro-3-fluorophenyl)hexan-1-amine
CID 171222601
(1S)-1-(2-chloro-3-fluorophenyl)but-3-en-1-amine
CID 55272952
1-(2-chloro-3-fluorophenyl)-2-(3-chloro-2-fluorophenyl)ethanamine
CID 102866438
1-(2-chloro-3-fluorophenyl)-3-phenylpropan-1-amine
CID 54088425
(2-chloro-3-fluorophenyl)-(2-chlorophenyl)methanamine
CID 115801340
1-(2-chloro-3-fluorophenyl)-2-pyridin-4-ylethanamine
CID 81454296
1-(2-chloro-3-fluorophenyl)-3-cyclopropylpropan-1-amine
CID 104995027
(1R)-1-(2-chloro-3-fluorophenyl)prop-2-en-1-amine;hydrochloride
CID 171203034
1-(2-chloro-3-fluorophenyl)-2-(3,4-dichlorophenyl)ethanamine
CID 81454060

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-fluorophenyl)pent-3-yn-1-amine?
The IUPAC name of 1-(2-chloro-3-fluorophenyl)pent-3-yn-1-amine (CID 115819719) is 1-(2-chloro-3-fluorophenyl)pent-3-yn-1-amine.
What is the SMILES notation for 1-(2-chloro-3-fluorophenyl)pent-3-yn-1-amine?
The canonical SMILES for 1-(2-chloro-3-fluorophenyl)pent-3-yn-1-amine is CC#CCC(N)c1cccc(F)c1Cl.
What is the InChIKey of 1-(2-chloro-3-fluorophenyl)pent-3-yn-1-amine?
The InChIKey is PSXXLLGEFHYJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFN/c1-2-3-7-10(14)8-5-4-6-9(13)11(8)12/h4-6,10H,7,14H2,1H3.
What are the key properties of 1-(2-chloro-3-fluorophenyl)pent-3-yn-1-amine?
1-(2-chloro-3-fluorophenyl)pent-3-yn-1-amine has a molecular weight of 211.67 g/mol, XLogP of 2.89, 2 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)pent-3-yn-1-amine is sourced from PubChem (CID 115819719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).