4,4,5,5,5-pentafluoropentyl 3-phenylpropanoate

C14H15F5O2 — CID 2238084

IUPAC4,4,5,5,5-pentafluoropentyl 3-phenylpropanoate
SMILESO=C(CCc1ccccc1)OCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C14H15F5O2/c15-13(16,14(17,18)19)9-4-10-21-12(20)8-7-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2
InChIKeyDNLJLPKHKPNCSG-UHFFFAOYSA-N
MW310.26 g/mol
LogP4.14
Rot. Bonds7

About 4,4,5,5,5-pentafluoropentyl 3-phenylpropanoate

4,4,5,5,5-pentafluoropentyl 3-phenylpropanoate (PubChem CID 2238084) has the molecular formula C14H15F5O2 and a molecular weight of 310.26 g/mol. Its IUPAC name is 4,4,5,5,5-pentafluoropentyl 3-phenylpropanoate.

Molecular Properties

Compound Name4,4,5,5,5-pentafluoropentyl 3-phenylpropanoate
PubChem CID2238084
Molecular FormulaC14H15F5O2
Molecular Weight310.26 g/mol
Exact Mass310.10
IUPAC Name4,4,5,5,5-pentafluoropentyl 3-phenylpropanoate
SMILESO=C(CCc1ccccc1)OCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C14H15F5O2/c15-13(16,14(17,18)19)9-4-10-21-12(20)8-7-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2
InChIKeyDNLJLPKHKPNCSG-UHFFFAOYSA-N
XLogP4.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.26
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-phenylmethoxypropyl 4,4,5,5,5-pentafluoropentanoate
CID 91314753
bis(3-phenylpropyl) hexanedioate
CID 59854363
2-(2-methoxyethoxy)ethyl 3-phenylpropanoate
CID 70881793
bis(3-phenylpropyl) decanedioate
CID 91710064
2-chloroethyl 3-phenylpropanoate
CID 13096483
2-bromoethyl 3-phenylpropanoate
CID 101450584
2-phenylethyl 3-[3-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]propanoate
CID 162059275
3-[2-[4-methyl-3-[2-oxo-2-[3-(3-phenylpropanoyloxy)propoxy]ethyl]phenyl]acetyl]oxypropyl 3-phenylpropanoate
CID 158267909
8-methylnonyl 3-phenylpropanoate
CID 129279386
4-[tert-butyl(dimethyl)silyl]oxybutyl 3-phenylpropanoate
CID 11688619
3-(propylamino)propyl 3-phenylpropanoate
CID 82532717
1-O-(3-phenylpropyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
CID 91710126

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,5-pentafluoropentyl 3-phenylpropanoate?
The IUPAC name of 4,4,5,5,5-pentafluoropentyl 3-phenylpropanoate (CID 2238084) is 4,4,5,5,5-pentafluoropentyl 3-phenylpropanoate.
What is the SMILES notation for 4,4,5,5,5-pentafluoropentyl 3-phenylpropanoate?
The canonical SMILES for 4,4,5,5,5-pentafluoropentyl 3-phenylpropanoate is O=C(CCc1ccccc1)OCCCC(F)(F)C(F)(F)F.
What is the InChIKey of 4,4,5,5,5-pentafluoropentyl 3-phenylpropanoate?
The InChIKey is DNLJLPKHKPNCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F5O2/c15-13(16,14(17,18)19)9-4-10-21-12(20)8-7-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2.
What are the key properties of 4,4,5,5,5-pentafluoropentyl 3-phenylpropanoate?
4,4,5,5,5-pentafluoropentyl 3-phenylpropanoate has a molecular weight of 310.26 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,5-pentafluoropentyl 3-phenylpropanoate is sourced from PubChem (CID 2238084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).