heptadecyl 2,5-bis(trifluoromethyl)benzoate

C26H38F6O2 — CID 91737732

IUPACheptadecyl 2,5-bis(trifluoromethyl)benzoate
SMILESCCCCCCCCCCCCCCCCCOC(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C26H38F6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-34-24(33)22-20-21(25(27,28)29)17-18-23(22)26(30,31)32/h17-18,20H,2-16,19H2,1H3
InChIKeyPPYOIDNXHIXTDW-UHFFFAOYSA-N
MW496.58 g/mol
LogP9.75
Rot. Bonds17

About heptadecyl 2,5-bis(trifluoromethyl)benzoate

heptadecyl 2,5-bis(trifluoromethyl)benzoate (PubChem CID 91737732) has the molecular formula C26H38F6O2 and a molecular weight of 496.58 g/mol. Its IUPAC name is heptadecyl 2,5-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameheptadecyl 2,5-bis(trifluoromethyl)benzoate
PubChem CID91737732
Molecular FormulaC26H38F6O2
Molecular Weight496.58 g/mol
Exact Mass496.28
IUPAC Nameheptadecyl 2,5-bis(trifluoromethyl)benzoate
SMILESCCCCCCCCCCCCCCCCCOC(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C26H38F6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-34-24(33)22-20-21(25(27,28)29)17-18-23(22)26(30,31)32/h17-18,20H,2-16,19H2,1H3
InChIKeyPPYOIDNXHIXTDW-UHFFFAOYSA-N
XLogP9.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.58
LogP ≤ 59.75
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

icosyl 2,5-bis(trifluoromethyl)benzoate
CID 91737728
icosyl 2-fluoro-5-(trifluoromethyl)benzoate
CID 91734146
heptyl 3,4-bis(trifluoromethyl)benzoate
CID 139714236
tetradecan-3-yl 2,5-bis(trifluoromethyl)benzoate
CID 91737801
octadecyl 3-(trifluoromethyl)benzoate
CID 605694
pentyl 2-pyridin-2-yl-5-(trifluoromethyl)benzoate
CID 102035776
heptyl 2,3-bis(trifluoromethyl)benzoate
CID 139714224
hexyl 4-fluoro-3-(trifluoromethyl)benzoate
CID 63839705
N-tetradecyl-2,5-bis(trifluoromethyl)benzamide
CID 91737858
tridecyl 2-fluoro-3-(trifluoromethyl)benzoate
CID 91731222
propyl 2-amino-5-(trifluoromethyl)benzoate
CID 66270281
dioctyl 2,5-bis[4-[4-(trifluoromethyl)phenyl]anilino]benzene-1,4-dicarboxylate
CID 102407985

Frequently Asked Questions

What is the IUPAC name of heptadecyl 2,5-bis(trifluoromethyl)benzoate?
The IUPAC name of heptadecyl 2,5-bis(trifluoromethyl)benzoate (CID 91737732) is heptadecyl 2,5-bis(trifluoromethyl)benzoate.
What is the SMILES notation for heptadecyl 2,5-bis(trifluoromethyl)benzoate?
The canonical SMILES for heptadecyl 2,5-bis(trifluoromethyl)benzoate is CCCCCCCCCCCCCCCCCOC(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F.
What is the InChIKey of heptadecyl 2,5-bis(trifluoromethyl)benzoate?
The InChIKey is PPYOIDNXHIXTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38F6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-34-24(33)22-20-21(25(27,28)29)17-18-23(22)26(30,31)32/h17-18,20H,2-16,19H2,1H3.
What are the key properties of heptadecyl 2,5-bis(trifluoromethyl)benzoate?
heptadecyl 2,5-bis(trifluoromethyl)benzoate has a molecular weight of 496.58 g/mol, XLogP of 9.75, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecyl 2,5-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 91737732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).