hexyl 3,3-difluoro-2-[6-(trifluoromethyl)naphthalen-2-yl]propanoate

C20H21F5O2 — CID 21412531

IUPAChexyl 3,3-difluoro-2-[6-(trifluoromethyl)naphthalen-2-yl]propanoate
SMILESCCCCCCOC(=O)C(c1ccc2cc(C(F)(F)F)ccc2c1)C(F)F
InChIInChI=1S/C20H21F5O2/c1-2-3-4-5-10-27-19(26)17(18(21)22)15-7-6-14-12-16(20(23,24)25)9-8-13(14)11-15/h6-9,11-12,17-18H,2-5,10H2,1H3
InChIKeyQNLYXYWTYZCPFH-UHFFFAOYSA-N
MW388.38 g/mol
LogP6.33
Rot. Bonds8

About hexyl 3,3-difluoro-2-[6-(trifluoromethyl)naphthalen-2-yl]propanoate

hexyl 3,3-difluoro-2-[6-(trifluoromethyl)naphthalen-2-yl]propanoate (PubChem CID 21412531) has the molecular formula C20H21F5O2 and a molecular weight of 388.38 g/mol. Its IUPAC name is hexyl 3,3-difluoro-2-[6-(trifluoromethyl)naphthalen-2-yl]propanoate.

Molecular Properties

Compound Namehexyl 3,3-difluoro-2-[6-(trifluoromethyl)naphthalen-2-yl]propanoate
PubChem CID21412531
Molecular FormulaC20H21F5O2
Molecular Weight388.38 g/mol
Exact Mass388.15
IUPAC Namehexyl 3,3-difluoro-2-[6-(trifluoromethyl)naphthalen-2-yl]propanoate
SMILESCCCCCCOC(=O)C(c1ccc2cc(C(F)(F)F)ccc2c1)C(F)F
InChIInChI=1S/C20H21F5O2/c1-2-3-4-5-10-27-19(26)17(18(21)22)15-7-6-14-12-16(20(23,24)25)9-8-13(14)11-15/h6-9,11-12,17-18H,2-5,10H2,1H3
InChIKeyQNLYXYWTYZCPFH-UHFFFAOYSA-N
XLogP6.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.38
LogP ≤ 56.33
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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Frequently Asked Questions

What is the IUPAC name of hexyl 3,3-difluoro-2-[6-(trifluoromethyl)naphthalen-2-yl]propanoate?
The IUPAC name of hexyl 3,3-difluoro-2-[6-(trifluoromethyl)naphthalen-2-yl]propanoate (CID 21412531) is hexyl 3,3-difluoro-2-[6-(trifluoromethyl)naphthalen-2-yl]propanoate.
What is the SMILES notation for hexyl 3,3-difluoro-2-[6-(trifluoromethyl)naphthalen-2-yl]propanoate?
The canonical SMILES for hexyl 3,3-difluoro-2-[6-(trifluoromethyl)naphthalen-2-yl]propanoate is CCCCCCOC(=O)C(c1ccc2cc(C(F)(F)F)ccc2c1)C(F)F.
What is the InChIKey of hexyl 3,3-difluoro-2-[6-(trifluoromethyl)naphthalen-2-yl]propanoate?
The InChIKey is QNLYXYWTYZCPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F5O2/c1-2-3-4-5-10-27-19(26)17(18(21)22)15-7-6-14-12-16(20(23,24)25)9-8-13(14)11-15/h6-9,11-12,17-18H,2-5,10H2,1H3.
What are the key properties of hexyl 3,3-difluoro-2-[6-(trifluoromethyl)naphthalen-2-yl]propanoate?
hexyl 3,3-difluoro-2-[6-(trifluoromethyl)naphthalen-2-yl]propanoate has a molecular weight of 388.38 g/mol, XLogP of 6.33, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 3,3-difluoro-2-[6-(trifluoromethyl)naphthalen-2-yl]propanoate is sourced from PubChem (CID 21412531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).