3-(3-chloro-5-fluorophenyl)prop-2-ynyl propanoate

C12H10ClFO2 — CID 146002850

IUPAC3-(3-chloro-5-fluorophenyl)prop-2-ynyl propanoate
SMILESCCC(=O)OCC#Cc1cc(F)cc(Cl)c1
InChIInChI=1S/C12H10ClFO2/c1-2-12(15)16-5-3-4-9-6-10(13)8-11(14)7-9/h6-8H,2,5H2,1H3
InChIKeyICWLCYBWJCQTRK-UHFFFAOYSA-N
MW240.66 g/mol
LogP2.78
Rot. Bonds2

About 3-(3-chloro-5-fluorophenyl)prop-2-ynyl propanoate

3-(3-chloro-5-fluorophenyl)prop-2-ynyl propanoate (PubChem CID 146002850) has the molecular formula C12H10ClFO2 and a molecular weight of 240.66 g/mol. Its IUPAC name is 3-(3-chloro-5-fluorophenyl)prop-2-ynyl propanoate.

Molecular Properties

Compound Name3-(3-chloro-5-fluorophenyl)prop-2-ynyl propanoate
PubChem CID146002850
Molecular FormulaC12H10ClFO2
Molecular Weight240.66 g/mol
Exact Mass240.04
IUPAC Name3-(3-chloro-5-fluorophenyl)prop-2-ynyl propanoate
SMILESCCC(=O)OCC#Cc1cc(F)cc(Cl)c1
InChIInChI=1S/C12H10ClFO2/c1-2-12(15)16-5-3-4-9-6-10(13)8-11(14)7-9/h6-8H,2,5H2,1H3
InChIKeyICWLCYBWJCQTRK-UHFFFAOYSA-N
XLogP2.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.66
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluoro-3-methylphenyl)prop-2-ynyl propanoate
CID 146003499
methyl 3-(3-chloro-5-fluorophenyl)prop-2-ynoate
CID 130055901
ethyl 5-(3,5-difluorophenyl)pent-4-ynoate
CID 11390755
3-(5-fluoro-2-methylphenyl)prop-2-ynyl propanoate
CID 146003517
ethyl 4-(3-chloro-5-methylphenyl)but-3-ynoate
CID 170470774
ethyl 4-(3-cyano-5-fluorophenyl)but-3-ynoate
CID 170471265
1-(3-chloro-5-fluorophenyl)oct-1-yn-3-ol
CID 146002847
1-(3-chloro-5-fluorophenyl)propan-1-one;ethane
CID 162236083
1-chloro-3-fluoro-5-[2-(4-methylphenyl)ethynyl]benzene
CID 146002851
1-(3-chloro-5-fluorophenyl)-4-methylpent-1-yn-3-ol
CID 130055905
1-[3-(1-ethoxyethoxy)prop-1-ynyl]-3,5-difluorobenzene
CID 146003109
3-chloro-5-[4-(methylamino)but-1-ynyl]benzoic acid
CID 170464553

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-5-fluorophenyl)prop-2-ynyl propanoate?
The IUPAC name of 3-(3-chloro-5-fluorophenyl)prop-2-ynyl propanoate (CID 146002850) is 3-(3-chloro-5-fluorophenyl)prop-2-ynyl propanoate.
What is the SMILES notation for 3-(3-chloro-5-fluorophenyl)prop-2-ynyl propanoate?
The canonical SMILES for 3-(3-chloro-5-fluorophenyl)prop-2-ynyl propanoate is CCC(=O)OCC#Cc1cc(F)cc(Cl)c1.
What is the InChIKey of 3-(3-chloro-5-fluorophenyl)prop-2-ynyl propanoate?
The InChIKey is ICWLCYBWJCQTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFO2/c1-2-12(15)16-5-3-4-9-6-10(13)8-11(14)7-9/h6-8H,2,5H2,1H3.
What are the key properties of 3-(3-chloro-5-fluorophenyl)prop-2-ynyl propanoate?
3-(3-chloro-5-fluorophenyl)prop-2-ynyl propanoate has a molecular weight of 240.66 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-5-fluorophenyl)prop-2-ynyl propanoate is sourced from PubChem (CID 146002850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).