deuterio 4-octoxy-3-(trifluoromethyl)benzoate

C16H21F3O3 — CID 87208359

IUPACdeuterio 4-octoxy-3-(trifluoromethyl)benzoate
SMILES[2H]OC(=O)c1ccc(OCCCCCCCC)c(C(F)(F)F)c1
InChIInChI=1S/C16H21F3O3/c1-2-3-4-5-6-7-10-22-14-9-8-12(15(20)21)11-13(14)16(17,18)19/h8-9,11H,2-7,10H2,1H3,(H,20,21)/i/hD
InChIKeyCAZVJSKHSOCIBU-DYCDLGHISA-N
MW319.34 g/mol
LogP5.14
Rot. Bonds9

About deuterio 4-octoxy-3-(trifluoromethyl)benzoate

deuterio 4-octoxy-3-(trifluoromethyl)benzoate (PubChem CID 87208359) has the molecular formula C16H21F3O3 and a molecular weight of 319.34 g/mol. Its IUPAC name is deuterio 4-octoxy-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namedeuterio 4-octoxy-3-(trifluoromethyl)benzoate
PubChem CID87208359
Molecular FormulaC16H21F3O3
Molecular Weight319.34 g/mol
Exact Mass319.15
IUPAC Namedeuterio 4-octoxy-3-(trifluoromethyl)benzoate
SMILES[2H]OC(=O)c1ccc(OCCCCCCCC)c(C(F)(F)F)c1
InChIInChI=1S/C16H21F3O3/c1-2-3-4-5-6-7-10-22-14-9-8-12(15(20)21)11-13(14)16(17,18)19/h8-9,11H,2-7,10H2,1H3,(H,20,21)/i/hD
InChIKeyCAZVJSKHSOCIBU-DYCDLGHISA-N
XLogP5.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.34
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-octoxy-3-(trifluoromethyl)phenyl]ethanone
CID 59384446
3,4-di(tridecoxy)benzoic acid
CID 66940296
4-(3-methoxypropoxy)-3-(trifluoromethyl)benzoic acid
CID 55206438
3-fluoro-4-octoxybenzoic acid;hydrochloride
CID 70117838
4-hexoxy-3-iodobenzoic acid
CID 44828901
heptyl 3,4-bis(trifluoromethyl)benzoate
CID 139714236
2-octadecoxyterephthalic acid
CID 142668937
4-[3-(ethylamino)-3-oxopropoxy]-3-(trifluoromethyl)benzoic acid
CID 63320573
methyl 3-[4-heptoxy-3-(trifluoromethyl)phenyl]propanoate
CID 143869085
3-chloro-4-dodecoxybenzoic acid;hydrochloride
CID 67895180
4-(chloromethyl)-1-octoxy-2-(trifluoromethyl)benzene
CID 63534406
4-pentoxy-3-(trifluoromethyl)benzaldehyde
CID 55218912

Frequently Asked Questions

What is the IUPAC name of deuterio 4-octoxy-3-(trifluoromethyl)benzoate?
The IUPAC name of deuterio 4-octoxy-3-(trifluoromethyl)benzoate (CID 87208359) is deuterio 4-octoxy-3-(trifluoromethyl)benzoate.
What is the SMILES notation for deuterio 4-octoxy-3-(trifluoromethyl)benzoate?
The canonical SMILES for deuterio 4-octoxy-3-(trifluoromethyl)benzoate is [2H]OC(=O)c1ccc(OCCCCCCCC)c(C(F)(F)F)c1.
What is the InChIKey of deuterio 4-octoxy-3-(trifluoromethyl)benzoate?
The InChIKey is CAZVJSKHSOCIBU-DYCDLGHISA-N. The full InChI is InChI=1S/C16H21F3O3/c1-2-3-4-5-6-7-10-22-14-9-8-12(15(20)21)11-13(14)16(17,18)19/h8-9,11H,2-7,10H2,1H3,(H,20,21)/i/hD.
What are the key properties of deuterio 4-octoxy-3-(trifluoromethyl)benzoate?
deuterio 4-octoxy-3-(trifluoromethyl)benzoate has a molecular weight of 319.34 g/mol, XLogP of 5.14, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio 4-octoxy-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 87208359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).