2-(3-fluorophenyl)-2-pentylpropane-1,3-diol

C14H21FO2 — CID 79449979

IUPAC2-(3-fluorophenyl)-2-pentylpropane-1,3-diol
SMILESCCCCCC(CO)(CO)c1cccc(F)c1
InChIInChI=1S/C14H21FO2/c1-2-3-4-8-14(10-16,11-17)12-6-5-7-13(15)9-12/h5-7,9,16-17H,2-4,8,10-11H2,1H3
InChIKeyOJYQIMVHQOTRLS-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.63
Rot. Bonds7

About 2-(3-fluorophenyl)-2-pentylpropane-1,3-diol

2-(3-fluorophenyl)-2-pentylpropane-1,3-diol (PubChem CID 79449979) has the molecular formula C14H21FO2 and a molecular weight of 240.32 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-2-pentylpropane-1,3-diol.

Molecular Properties

Compound Name2-(3-fluorophenyl)-2-pentylpropane-1,3-diol
PubChem CID79449979
Molecular FormulaC14H21FO2
Molecular Weight240.32 g/mol
Exact Mass240.15
IUPAC Name2-(3-fluorophenyl)-2-pentylpropane-1,3-diol
SMILESCCCCCC(CO)(CO)c1cccc(F)c1
InChIInChI=1S/C14H21FO2/c1-2-3-4-8-14(10-16,11-17)12-6-5-7-13(15)9-12/h5-7,9,16-17H,2-4,8,10-11H2,1H3
InChIKeyOJYQIMVHQOTRLS-UHFFFAOYSA-N
XLogP2.63
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[1-chloro-2-(chloromethyl)octan-2-yl]-3-fluorobenzene
CID 79453317
2-butyl-2-phenylpropane-1,3-diol
CID 79449681
2-(3-fluorophenyl)-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]propane-1,3-diol
CID 112592515
2-(aminomethyl)-2-(3,5-difluorophenyl)octan-1-ol
CID 106506958
1,3-bis(3-ethyldodecan-3-yl)benzene
CID 150177069
2-ethyl-2-phenylnonan-1-ol
CID 66057887
2-ethyl-2-phenyldecan-1-ol
CID 66058928
1-(2-ethoxyundecan-2-yl)-3-fluorobenzene
CID 158038244
(2S)-2-(3-fluorophenyl)pentan-2-ol
CID 93299056
2-(2-fluorophenyl)-2-pentylpropane-1,3-diol
CID 79447348
2-(3-fluorophenyl)-2-methylpropane-1,3-diol
CID 79450508
2-heptyl-2-(4-methylphenyl)propane-1,3-diol
CID 79450135

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-2-pentylpropane-1,3-diol?
The IUPAC name of 2-(3-fluorophenyl)-2-pentylpropane-1,3-diol (CID 79449979) is 2-(3-fluorophenyl)-2-pentylpropane-1,3-diol.
What is the SMILES notation for 2-(3-fluorophenyl)-2-pentylpropane-1,3-diol?
The canonical SMILES for 2-(3-fluorophenyl)-2-pentylpropane-1,3-diol is CCCCCC(CO)(CO)c1cccc(F)c1.
What is the InChIKey of 2-(3-fluorophenyl)-2-pentylpropane-1,3-diol?
The InChIKey is OJYQIMVHQOTRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FO2/c1-2-3-4-8-14(10-16,11-17)12-6-5-7-13(15)9-12/h5-7,9,16-17H,2-4,8,10-11H2,1H3.
What are the key properties of 2-(3-fluorophenyl)-2-pentylpropane-1,3-diol?
2-(3-fluorophenyl)-2-pentylpropane-1,3-diol has a molecular weight of 240.32 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-2-pentylpropane-1,3-diol is sourced from PubChem (CID 79449979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).