hexyl 2,2-difluoro-3-phenylpropanoate

C15H20F2O2 — CID 15417800

IUPAChexyl 2,2-difluoro-3-phenylpropanoate
SMILESCCCCCCOC(=O)C(F)(F)Cc1ccccc1
InChIInChI=1S/C15H20F2O2/c1-2-3-4-8-11-19-14(18)15(16,17)12-13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11-12H2,1H3
InChIKeyPLFHFWAYMJVRRA-UHFFFAOYSA-N
MW270.32 g/mol
LogP3.99
Rot. Bonds8

About hexyl 2,2-difluoro-3-phenylpropanoate

hexyl 2,2-difluoro-3-phenylpropanoate (PubChem CID 15417800) has the molecular formula C15H20F2O2 and a molecular weight of 270.32 g/mol. Its IUPAC name is hexyl 2,2-difluoro-3-phenylpropanoate.

Molecular Properties

Compound Namehexyl 2,2-difluoro-3-phenylpropanoate
PubChem CID15417800
Molecular FormulaC15H20F2O2
Molecular Weight270.32 g/mol
Exact Mass270.14
IUPAC Namehexyl 2,2-difluoro-3-phenylpropanoate
SMILESCCCCCCOC(=O)C(F)(F)Cc1ccccc1
InChIInChI=1S/C15H20F2O2/c1-2-3-4-8-11-19-14(18)15(16,17)12-13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11-12H2,1H3
InChIKeyPLFHFWAYMJVRRA-UHFFFAOYSA-N
XLogP3.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Sodium Phenylbutyrate
CID 5258
2-Phenylethyl propionate
CID 31225
Allyl phenylacetate
CID 15717
Methyl phenylacetate
CID 7559
2-Phenylethyl Acetate
CID 7654
Phenethyl phenylacetate
CID 7601
Phenethyl butyrate
CID 7658
Phenethyl hexanoate
CID 61384
Phenylethyl 2-methylbutyrate
CID 520148
Ethyl phenylacetate
CID 7590
Isopropyl Phenylacetate
CID 62553
Iophendylate
CID 7458

Frequently Asked Questions

What is the IUPAC name of hexyl 2,2-difluoro-3-phenylpropanoate?
The IUPAC name of hexyl 2,2-difluoro-3-phenylpropanoate (CID 15417800) is hexyl 2,2-difluoro-3-phenylpropanoate.
What is the SMILES notation for hexyl 2,2-difluoro-3-phenylpropanoate?
The canonical SMILES for hexyl 2,2-difluoro-3-phenylpropanoate is CCCCCCOC(=O)C(F)(F)Cc1ccccc1.
What is the InChIKey of hexyl 2,2-difluoro-3-phenylpropanoate?
The InChIKey is PLFHFWAYMJVRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2O2/c1-2-3-4-8-11-19-14(18)15(16,17)12-13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11-12H2,1H3.
What are the key properties of hexyl 2,2-difluoro-3-phenylpropanoate?
hexyl 2,2-difluoro-3-phenylpropanoate has a molecular weight of 270.32 g/mol, XLogP of 3.99, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2,2-difluoro-3-phenylpropanoate is sourced from PubChem (CID 15417800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).