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

C20H23F3O2 — CID 21412581

IUPAChexyl 2-[6-(trifluoromethyl)naphthalen-2-yl]propanoate
SMILESCCCCCCOC(=O)C(C)c1ccc2cc(C(F)(F)F)ccc2c1
InChIInChI=1S/C20H23F3O2/c1-3-4-5-6-11-25-19(24)14(2)15-7-8-17-13-18(20(21,22)23)10-9-16(17)12-15/h7-10,12-14H,3-6,11H2,1-2H3
InChIKeyYFQQYRYWZJRQCC-UHFFFAOYSA-N
MW352.40 g/mol
LogP6.09
Rot. Bonds7

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

hexyl 2-[6-(trifluoromethyl)naphthalen-2-yl]propanoate (PubChem CID 21412581) has the molecular formula C20H23F3O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is hexyl 2-[6-(trifluoromethyl)naphthalen-2-yl]propanoate.

Molecular Properties

Compound Namehexyl 2-[6-(trifluoromethyl)naphthalen-2-yl]propanoate
PubChem CID21412581
Molecular FormulaC20H23F3O2
Molecular Weight352.40 g/mol
Exact Mass352.17
IUPAC Namehexyl 2-[6-(trifluoromethyl)naphthalen-2-yl]propanoate
SMILESCCCCCCOC(=O)C(C)c1ccc2cc(C(F)(F)F)ccc2c1
InChIInChI=1S/C20H23F3O2/c1-3-4-5-6-11-25-19(24)14(2)15-7-8-17-13-18(20(21,22)23)10-9-16(17)12-15/h7-10,12-14H,3-6,11H2,1-2H3
InChIKeyYFQQYRYWZJRQCC-UHFFFAOYSA-N
XLogP6.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.40
LogP ≤ 56.09
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

octyl (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate
CID 177386829
heptyl 2-(6-methylnaphthalen-2-yl)propanoate
CID 59089567
heptyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 101261824
butyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 54393649
butyl 2-(6-methylnaphthalen-2-yl)propanoate
CID 21412548
octadecyl 2-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 88541512
hexadecyl 2-(2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)propanoate
CID 21439154
[6-[(2S)-1-butoxy-1-oxopropan-2-yl]naphthalen-2-yl] 4-dodecoxybenzoate
CID 177477482
[6-[(2S)-1-octoxy-1-oxopropan-2-yl]naphthalen-2-yl] 4-decoxybenzoate
CID 177486550
[6-[(2S)-1-hexoxy-1-oxopropan-2-yl]naphthalen-2-yl] 4-decoxybenzoate
CID 177438413
hexyl (2S)-2-[6-[[4-(4-octoxyphenyl)phenyl]methoxy]naphthalen-2-yl]propanoate
CID 102327758
pentyl (2S)-2-[6-[[4-(4-decoxyphenyl)phenyl]methoxy]naphthalen-2-yl]propanoate
CID 102327755

Frequently Asked Questions

What is the IUPAC name of hexyl 2-[6-(trifluoromethyl)naphthalen-2-yl]propanoate?
The IUPAC name of hexyl 2-[6-(trifluoromethyl)naphthalen-2-yl]propanoate (CID 21412581) is hexyl 2-[6-(trifluoromethyl)naphthalen-2-yl]propanoate.
What is the SMILES notation for hexyl 2-[6-(trifluoromethyl)naphthalen-2-yl]propanoate?
The canonical SMILES for hexyl 2-[6-(trifluoromethyl)naphthalen-2-yl]propanoate is CCCCCCOC(=O)C(C)c1ccc2cc(C(F)(F)F)ccc2c1.
What is the InChIKey of hexyl 2-[6-(trifluoromethyl)naphthalen-2-yl]propanoate?
The InChIKey is YFQQYRYWZJRQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3O2/c1-3-4-5-6-11-25-19(24)14(2)15-7-8-17-13-18(20(21,22)23)10-9-16(17)12-15/h7-10,12-14H,3-6,11H2,1-2H3.
What are the key properties of hexyl 2-[6-(trifluoromethyl)naphthalen-2-yl]propanoate?
hexyl 2-[6-(trifluoromethyl)naphthalen-2-yl]propanoate has a molecular weight of 352.40 g/mol, XLogP of 6.09, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-[6-(trifluoromethyl)naphthalen-2-yl]propanoate is sourced from PubChem (CID 21412581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).