fluorobenzene;2-pentylbenzoic acid

C18H21FO2 — CID 174772828

IUPACfluorobenzene;2-pentylbenzoic acid
SMILESCCCCCc1ccccc1C(=O)O.Fc1ccccc1
InChIInChI=1S/C12H16O2.C6H5F/c1-2-3-4-7-10-8-5-6-9-11(10)12(13)14;7-6-4-2-1-3-5-6/h5-6,8-9H,2-4,7H2,1H3,(H,13,14);1-5H
InChIKeyMWAIXKCMSITXPS-UHFFFAOYSA-N
MW288.36 g/mol
LogP4.94
Rot. Bonds5

About fluorobenzene;2-pentylbenzoic acid

fluorobenzene;2-pentylbenzoic acid (PubChem CID 174772828) has the molecular formula C18H21FO2 and a molecular weight of 288.36 g/mol. Its IUPAC name is fluorobenzene;2-pentylbenzoic acid.

Molecular Properties

Compound Namefluorobenzene;2-pentylbenzoic acid
PubChem CID174772828
Molecular FormulaC18H21FO2
Molecular Weight288.36 g/mol
Exact Mass288.15
IUPAC Namefluorobenzene;2-pentylbenzoic acid
SMILESCCCCCc1ccccc1C(=O)O.Fc1ccccc1
InChIInChI=1S/C12H16O2.C6H5F/c1-2-3-4-7-10-8-5-6-9-11(10)12(13)14;7-6-4-2-1-3-5-6/h5-6,8-9H,2-4,7H2,1H3,(H,13,14);1-5H
InChIKeyMWAIXKCMSITXPS-UHFFFAOYSA-N
XLogP4.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.36
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 159889030
CID 159889030
magnesium;2-hexylbenzoic acid;hydride
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azane;2-butylbenzoic acid
CID 174819524
2-dodecylbenzenecarbothioic S-acid
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2-[2-(pentylamino)ethyl]benzoic acid
CID 104546845
2-(3-fluoropropyl)benzoic acid
CID 83856062
3-tetradecylphthalic acid
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CID 90868590
3-dodecylphthalic acid
CID 19855185
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CID 67845198

Frequently Asked Questions

What is the IUPAC name of fluorobenzene;2-pentylbenzoic acid?
The IUPAC name of fluorobenzene;2-pentylbenzoic acid (CID 174772828) is fluorobenzene;2-pentylbenzoic acid.
What is the SMILES notation for fluorobenzene;2-pentylbenzoic acid?
The canonical SMILES for fluorobenzene;2-pentylbenzoic acid is CCCCCc1ccccc1C(=O)O.Fc1ccccc1.
What is the InChIKey of fluorobenzene;2-pentylbenzoic acid?
The InChIKey is MWAIXKCMSITXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2.C6H5F/c1-2-3-4-7-10-8-5-6-9-11(10)12(13)14;7-6-4-2-1-3-5-6/h5-6,8-9H,2-4,7H2,1H3,(H,13,14);1-5H.
What are the key properties of fluorobenzene;2-pentylbenzoic acid?
fluorobenzene;2-pentylbenzoic acid has a molecular weight of 288.36 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for fluorobenzene;2-pentylbenzoic acid is sourced from PubChem (CID 174772828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).