methyl 2-(3-fluorooct-1-ynyl)benzoate

C16H19FO2 — CID 145311034

IUPACmethyl 2-(3-fluorooct-1-ynyl)benzoate
SMILESCCCCCC(F)C#Cc1ccccc1C(=O)OC
InChIInChI=1S/C16H19FO2/c1-3-4-5-9-14(17)12-11-13-8-6-7-10-15(13)16(18)19-2/h6-8,10,14H,3-5,9H2,1-2H3
InChIKeySXAXBUDXRUOJHU-UHFFFAOYSA-N
MW262.32 g/mol
LogP3.74
Rot. Bonds5

About methyl 2-(3-fluorooct-1-ynyl)benzoate

methyl 2-(3-fluorooct-1-ynyl)benzoate (PubChem CID 145311034) has the molecular formula C16H19FO2 and a molecular weight of 262.32 g/mol. Its IUPAC name is methyl 2-(3-fluorooct-1-ynyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(3-fluorooct-1-ynyl)benzoate
PubChem CID145311034
Molecular FormulaC16H19FO2
Molecular Weight262.32 g/mol
Exact Mass262.14
IUPAC Namemethyl 2-(3-fluorooct-1-ynyl)benzoate
SMILESCCCCCC(F)C#Cc1ccccc1C(=O)OC
InChIInChI=1S/C16H19FO2/c1-3-4-5-9-14(17)12-11-13-8-6-7-10-15(13)16(18)19-2/h6-8,10,14H,3-5,9H2,1-2H3
InChIKeySXAXBUDXRUOJHU-UHFFFAOYSA-N
XLogP3.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[(2R)-octan-2-yl]amino]benzoate
CID 93257053
carbonic acid;methyl 2-(1-phenylhexadecyl)benzoate
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methyl 2-(2-methyldecylamino)benzoate
CID 3023984
1-O-methyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6424480
methyl 2-(5-prop-2-enoxypent-1-ynyl)benzoate
CID 10244237
methyl 2-(hexan-2-ylamino)benzoate
CID 43774536
ditetratriacontan-9-yl benzene-1,2-dicarboxylate
CID 174790741
ditricosan-12-yl benzene-1,2-dicarboxylate
CID 66936794
dinonahectan-9-yl benzene-1,2-dicarboxylate
CID 139762193
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
4-[4-(3-fluorodec-1-ynyl)phenyl]benzoic acid
CID 142655092
methyl 2-[3-(1-naphthalen-1-ylethylamino)prop-1-ynyl]benzoate;hydrochloride
CID 67288685

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-fluorooct-1-ynyl)benzoate?
The IUPAC name of methyl 2-(3-fluorooct-1-ynyl)benzoate (CID 145311034) is methyl 2-(3-fluorooct-1-ynyl)benzoate.
What is the SMILES notation for methyl 2-(3-fluorooct-1-ynyl)benzoate?
The canonical SMILES for methyl 2-(3-fluorooct-1-ynyl)benzoate is CCCCCC(F)C#Cc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-(3-fluorooct-1-ynyl)benzoate?
The InChIKey is SXAXBUDXRUOJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FO2/c1-3-4-5-9-14(17)12-11-13-8-6-7-10-15(13)16(18)19-2/h6-8,10,14H,3-5,9H2,1-2H3.
What are the key properties of methyl 2-(3-fluorooct-1-ynyl)benzoate?
methyl 2-(3-fluorooct-1-ynyl)benzoate has a molecular weight of 262.32 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-fluorooct-1-ynyl)benzoate is sourced from PubChem (CID 145311034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).