methyl 3-(3-chloro-5-fluorophenyl)prop-2-ynoate

C10H6ClFO2 — CID 130055901

IUPACmethyl 3-(3-chloro-5-fluorophenyl)prop-2-ynoate
SMILESCOC(=O)C#Cc1cc(F)cc(Cl)c1
InChIInChI=1S/C10H6ClFO2/c1-14-10(13)3-2-7-4-8(11)6-9(12)5-7/h4-6H,1H3
InChIKeyQGSDARREMPBJHE-UHFFFAOYSA-N
MW212.61 g/mol
LogP2.00
Rot. Bonds

About methyl 3-(3-chloro-5-fluorophenyl)prop-2-ynoate

methyl 3-(3-chloro-5-fluorophenyl)prop-2-ynoate (PubChem CID 130055901) has the molecular formula C10H6ClFO2 and a molecular weight of 212.61 g/mol. Its IUPAC name is methyl 3-(3-chloro-5-fluorophenyl)prop-2-ynoate.

Molecular Properties

Compound Namemethyl 3-(3-chloro-5-fluorophenyl)prop-2-ynoate
PubChem CID130055901
Molecular FormulaC10H6ClFO2
Molecular Weight212.61 g/mol
Exact Mass212.00
IUPAC Namemethyl 3-(3-chloro-5-fluorophenyl)prop-2-ynoate
SMILESCOC(=O)C#Cc1cc(F)cc(Cl)c1
InChIInChI=1S/C10H6ClFO2/c1-14-10(13)3-2-7-4-8(11)6-9(12)5-7/h4-6H,1H3
InChIKeyQGSDARREMPBJHE-UHFFFAOYSA-N
XLogP2.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.61
LogP ≤ 52.00
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-(3-chloro-5-fluorophenyl)prop-2-ynyl propanoate
CID 146002850
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
methyl 3-(4-chloro-2-methylphenyl)prop-2-ynoate
CID 103920576
CID 89411832
CID 89411832
1-(3-chloro-5-fluorophenyl)oct-1-yn-3-ol
CID 146002847
methyl 3-(4-amino-2-chlorophenyl)prop-2-ynoate
CID 165458914
propan-2-yl N-(3-chloro-5-fluorophenyl)carbamate
CID 107364692
methyl 3-(4-amino-6-chloro-5-fluoro-3-pyridinyl)prop-2-ynoate
CID 172634651
methyl 3-(6-fluoro-1-benzothiophen-2-yl)prop-2-ynoate
CID 81105029
1-chloro-3,5-difluorobenzene
CID 159732874
1-(3-chloro-5-fluorophenyl)-3-(3-fluoro-5-methoxyphenyl)urea
CID 172732018

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-chloro-5-fluorophenyl)prop-2-ynoate?
The IUPAC name of methyl 3-(3-chloro-5-fluorophenyl)prop-2-ynoate (CID 130055901) is methyl 3-(3-chloro-5-fluorophenyl)prop-2-ynoate.
What is the SMILES notation for methyl 3-(3-chloro-5-fluorophenyl)prop-2-ynoate?
The canonical SMILES for methyl 3-(3-chloro-5-fluorophenyl)prop-2-ynoate is COC(=O)C#Cc1cc(F)cc(Cl)c1.
What is the InChIKey of methyl 3-(3-chloro-5-fluorophenyl)prop-2-ynoate?
The InChIKey is QGSDARREMPBJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClFO2/c1-14-10(13)3-2-7-4-8(11)6-9(12)5-7/h4-6H,1H3.
What are the key properties of methyl 3-(3-chloro-5-fluorophenyl)prop-2-ynoate?
methyl 3-(3-chloro-5-fluorophenyl)prop-2-ynoate has a molecular weight of 212.61 g/mol, XLogP of 2.00, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-chloro-5-fluorophenyl)prop-2-ynoate is sourced from PubChem (CID 130055901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).