fluoromethane;propyl acetate;propyl 4-(trifluoromethyl)cyclohexane-1-carboxylate;propyl 3-[4-(trifluoromethyl)phenyl]propanoate;trifluoromethylbenzene

C37H50F10O6 — CID 159419991

IUPACfluoromethane;propyl acetate;propyl 4-(trifluoromethyl)cyclohexane-1-carboxylate;propyl 3-[4-(trifluoromethyl)phenyl]propanoate;trifluoromethylbenzene
SMILESCCCOC(=O)C1CCC(C(F)(F)F)CC1.CCCOC(=O)CCc1ccc(C(F)(F)F)cc1.CCCOC(C)=O.CF.FC(F)(F)c1ccccc1
InChIInChI=1S/C13H15F3O2.C11H17F3O2.C7H5F3.C5H10O2.CH3F/c1-2-9-18-12(17)8-5-10-3-6-11(7-4-10)13(14,15)16;1-2-7-16-10(15)8-3-5-9(6-4-8)11(12,13)14;8-7(9,10)6-4-2-1-3-5-6;1-3-4-7-5(2)6;1-2/h3-4,6-7H,2,5,8-9H2,1H3;8-9H,2-7H2,1H3;1-5H;3-4H2,1-2H3;1H3
InChIKeyLPQJUXKBKQTXCL-UHFFFAOYSA-N
MW780.78 g/mol
LogP11.15
Rot. Bonds10

About fluoromethane;propyl acetate;propyl 4-(trifluoromethyl)cyclohexane-1-carboxylate;propyl 3-[4-(trifluoromethyl)phenyl]propanoate;trifluoromethylbenzene

fluoromethane;propyl acetate;propyl 4-(trifluoromethyl)cyclohexane-1-carboxylate;propyl 3-[4-(trifluoromethyl)phenyl]propanoate;trifluoromethylbenzene (PubChem CID 159419991) has the molecular formula C37H50F10O6 and a molecular weight of 780.78 g/mol. Its IUPAC name is fluoromethane;propyl acetate;propyl 4-(trifluoromethyl)cyclohexane-1-carboxylate;propyl 3-[4-(trifluoromethyl)phenyl]propanoate;trifluoromethylbenzene.

Molecular Properties

Compound Namefluoromethane;propyl acetate;propyl 4-(trifluoromethyl)cyclohexane-1-carboxylate;propyl 3-[4-(trifluoromethyl)phenyl]propanoate;trifluoromethylbenzene
PubChem CID159419991
Molecular FormulaC37H50F10O6
Molecular Weight780.78 g/mol
Exact Mass780.34
IUPAC Namefluoromethane;propyl acetate;propyl 4-(trifluoromethyl)cyclohexane-1-carboxylate;propyl 3-[4-(trifluoromethyl)phenyl]propanoate;trifluoromethylbenzene
SMILESCCCOC(=O)C1CCC(C(F)(F)F)CC1.CCCOC(=O)CCc1ccc(C(F)(F)F)cc1.CCCOC(C)=O.CF.FC(F)(F)c1ccccc1
InChIInChI=1S/C13H15F3O2.C11H17F3O2.C7H5F3.C5H10O2.CH3F/c1-2-9-18-12(17)8-5-10-3-6-11(7-4-10)13(14,15)16;1-2-7-16-10(15)8-3-5-9(6-4-8)11(12,13)14;8-7(9,10)6-4-2-1-3-5-6;1-3-4-7-5(2)6;1-2/h3-4,6-7H,2,5,8-9H2,1H3;8-9H,2-7H2,1H3;1-5H;3-4H2,1-2H3;1H3
InChIKeyLPQJUXKBKQTXCL-UHFFFAOYSA-N
XLogP11.15
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.78
LogP ≤ 511.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of fluoromethane;propyl acetate;propyl 4-(trifluoromethyl)cyclohexane-1-carboxylate;propyl 3-[4-(trifluoromethyl)phenyl]propanoate;trifluoromethylbenzene?
The IUPAC name of fluoromethane;propyl acetate;propyl 4-(trifluoromethyl)cyclohexane-1-carboxylate;propyl 3-[4-(trifluoromethyl)phenyl]propanoate;trifluoromethylbenzene (CID 159419991) is fluoromethane;propyl acetate;propyl 4-(trifluoromethyl)cyclohexane-1-carboxylate;propyl 3-[4-(trifluoromethyl)phenyl]propanoate;trifluoromethylbenzene.
What is the SMILES notation for fluoromethane;propyl acetate;propyl 4-(trifluoromethyl)cyclohexane-1-carboxylate;propyl 3-[4-(trifluoromethyl)phenyl]propanoate;trifluoromethylbenzene?
The canonical SMILES for fluoromethane;propyl acetate;propyl 4-(trifluoromethyl)cyclohexane-1-carboxylate;propyl 3-[4-(trifluoromethyl)phenyl]propanoate;trifluoromethylbenzene is CCCOC(=O)C1CCC(C(F)(F)F)CC1.CCCOC(=O)CCc1ccc(C(F)(F)F)cc1.CCCOC(C)=O.CF.FC(F)(F)c1ccccc1.
What is the InChIKey of fluoromethane;propyl acetate;propyl 4-(trifluoromethyl)cyclohexane-1-carboxylate;propyl 3-[4-(trifluoromethyl)phenyl]propanoate;trifluoromethylbenzene?
The InChIKey is LPQJUXKBKQTXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O2.C11H17F3O2.C7H5F3.C5H10O2.CH3F/c1-2-9-18-12(17)8-5-10-3-6-11(7-4-10)13(14,15)16;1-2-7-16-10(15)8-3-5-9(6-4-8)11(12,13)14;8-7(9,10)6-4-2-1-3-5-6;1-3-4-7-5(2)6;1-2/h3-4,6-7H,2,5,8-9H2,1H3;8-9H,2-7H2,1H3;1-5H;3-4H2,1-2H3;1H3.
What are the key properties of fluoromethane;propyl acetate;propyl 4-(trifluoromethyl)cyclohexane-1-carboxylate;propyl 3-[4-(trifluoromethyl)phenyl]propanoate;trifluoromethylbenzene?
fluoromethane;propyl acetate;propyl 4-(trifluoromethyl)cyclohexane-1-carboxylate;propyl 3-[4-(trifluoromethyl)phenyl]propanoate;trifluoromethylbenzene has a molecular weight of 780.78 g/mol, XLogP of 11.15, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for fluoromethane;propyl acetate;propyl 4-(trifluoromethyl)cyclohexane-1-carboxylate;propyl 3-[4-(trifluoromethyl)phenyl]propanoate;trifluoromethylbenzene is sourced from PubChem (CID 159419991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).