3-[2-chloro-4-(fluoromethyl)phenyl]prop-2-ynal

C10H6ClFO — CID 143193255

IUPAC3-[2-chloro-4-(fluoromethyl)phenyl]prop-2-ynal
SMILESO=CC#Cc1ccc(CF)cc1Cl
InChIInChI=1S/C10H6ClFO/c11-10-6-8(7-12)3-4-9(10)2-1-5-13/h3-6H,7H2
InChIKeyCVBQLZCKLKWCCD-UHFFFAOYSA-N
MW196.61 g/mol
LogP2.36
Rot. Bonds1

About 3-[2-chloro-4-(fluoromethyl)phenyl]prop-2-ynal

3-[2-chloro-4-(fluoromethyl)phenyl]prop-2-ynal (PubChem CID 143193255) has the molecular formula C10H6ClFO and a molecular weight of 196.61 g/mol. Its IUPAC name is 3-[2-chloro-4-(fluoromethyl)phenyl]prop-2-ynal.

Molecular Properties

Compound Name3-[2-chloro-4-(fluoromethyl)phenyl]prop-2-ynal
PubChem CID143193255
Molecular FormulaC10H6ClFO
Molecular Weight196.61 g/mol
Exact Mass196.01
IUPAC Name3-[2-chloro-4-(fluoromethyl)phenyl]prop-2-ynal
SMILESO=CC#Cc1ccc(CF)cc1Cl
InChIInChI=1S/C10H6ClFO/c11-10-6-8(7-12)3-4-9(10)2-1-5-13/h3-6H,7H2
InChIKeyCVBQLZCKLKWCCD-UHFFFAOYSA-N
XLogP2.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.61
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-Chlorophenyl)acrylaldehyde
CID 6365139
3-Chlorocinnamaldehyde
CID 5706768
2-Chloro-1-ethynyl-4-(trifluoromethyl)benzene
CID 63668983
2-Chloro-1-methyl-4-(3,3,3-trifluoroprop-1-ynyl)benzene
CID 162404732
3-(3-Chlorophenyl)prop-2-enal
CID 2763111
3-(2-Chlorophenyl)prop-2-enal
CID 3014042
3-(4-Chlorophenyl)prop-2-ynal
CID 12654448
3-(3-Chlorophenyl)-2-propynal
CID 46872540
3-(2-Chlorophenyl)-2-propynal
CID 82362873
CID 2763114
CID 2763114
(E)-3-(2-Chloro-6-fluorophenyl)acrylaldehyde
CID 5706771
(E)-3-(2-chloro-4-fluorophenyl)acrylaldehyde
CID 15466371

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-(fluoromethyl)phenyl]prop-2-ynal?
The IUPAC name of 3-[2-chloro-4-(fluoromethyl)phenyl]prop-2-ynal (CID 143193255) is 3-[2-chloro-4-(fluoromethyl)phenyl]prop-2-ynal.
What is the SMILES notation for 3-[2-chloro-4-(fluoromethyl)phenyl]prop-2-ynal?
The canonical SMILES for 3-[2-chloro-4-(fluoromethyl)phenyl]prop-2-ynal is O=CC#Cc1ccc(CF)cc1Cl.
What is the InChIKey of 3-[2-chloro-4-(fluoromethyl)phenyl]prop-2-ynal?
The InChIKey is CVBQLZCKLKWCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClFO/c11-10-6-8(7-12)3-4-9(10)2-1-5-13/h3-6H,7H2.
What are the key properties of 3-[2-chloro-4-(fluoromethyl)phenyl]prop-2-ynal?
3-[2-chloro-4-(fluoromethyl)phenyl]prop-2-ynal has a molecular weight of 196.61 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-(fluoromethyl)phenyl]prop-2-ynal is sourced from PubChem (CID 143193255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).