methyl 4-[2-fluoro-4-[1-(1,1,2,2,2-pentafluoroethyl)cyclopropyl]phenoxy]benzoate

C19H14F6O3 — CID 142414802

IUPACmethyl 4-[2-fluoro-4-[1-(1,1,2,2,2-pentafluoroethyl)cyclopropyl]phenoxy]benzoate
SMILESCOC(=O)c1ccc(Oc2ccc(C3(C(F)(F)C(F)(F)F)CC3)cc2F)cc1
InChIInChI=1S/C19H14F6O3/c1-27-16(26)11-2-5-13(6-3-11)28-15-7-4-12(10-14(15)20)17(8-9-17)18(21,22)19(23,24)25/h2-7,10H,8-9H2,1H3
InChIKeySMZLRGIKSWZSJO-UHFFFAOYSA-N
MW404.31 g/mol
LogP5.63
Rot. Bonds5

About methyl 4-[2-fluoro-4-[1-(1,1,2,2,2-pentafluoroethyl)cyclopropyl]phenoxy]benzoate

methyl 4-[2-fluoro-4-[1-(1,1,2,2,2-pentafluoroethyl)cyclopropyl]phenoxy]benzoate (PubChem CID 142414802) has the molecular formula C19H14F6O3 and a molecular weight of 404.31 g/mol. Its IUPAC name is methyl 4-[2-fluoro-4-[1-(1,1,2,2,2-pentafluoroethyl)cyclopropyl]phenoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-fluoro-4-[1-(1,1,2,2,2-pentafluoroethyl)cyclopropyl]phenoxy]benzoate
PubChem CID142414802
Molecular FormulaC19H14F6O3
Molecular Weight404.31 g/mol
Exact Mass404.08
IUPAC Namemethyl 4-[2-fluoro-4-[1-(1,1,2,2,2-pentafluoroethyl)cyclopropyl]phenoxy]benzoate
SMILESCOC(=O)c1ccc(Oc2ccc(C3(C(F)(F)C(F)(F)F)CC3)cc2F)cc1
InChIInChI=1S/C19H14F6O3/c1-27-16(26)11-2-5-13(6-3-11)28-15-7-4-12(10-14(15)20)17(8-9-17)18(21,22)19(23,24)25/h2-7,10H,8-9H2,1H3
InChIKeySMZLRGIKSWZSJO-UHFFFAOYSA-N
XLogP5.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.31
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-[2-fluoro-4-[1-(1,1,2,2,2-pentafluoroethyl)cyclopropyl]phenoxy]benzoate with MolForge

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Related Compounds

methyl 5-fluoro-6-[4-[1-(1,1,2,2,2-pentafluoroethyl)cyclopropyl]phenoxy]pyridine-3-carboxylate
CID 146325743
methyl 4-(4-acetyl-2-fluorophenoxy)benzoate
CID 60674012
methyl 3-fluoro-4-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzoate
CID 142415335
6-[2-fluoro-4-[1-(1,1,2,2,2-pentafluoroethyl)cyclopropyl]phenoxy]-N,N-dimethylpyridine-3-carboxamide
CID 142414873
3-fluoro-N,N-dimethyl-4-[4-[1-(trifluoromethyl)cyclopropyl]phenoxy]benzamide
CID 142415050
1-[4-[4-[1-(1,1-difluoroethyl)cyclopropyl]phenoxy]-3-fluorophenyl]propan-1-one
CID 161389908
methyl 4-(4-cyclopropylphenoxy)-3-fluorobenzoate
CID 142415157
methyl 4-(2,4-dichlorophenoxy)benzoate
CID 28911715
methyl 4-[[5,8,11,20-tetrakis(4-methoxycarbonylphenoxy)-2-hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaenyl]oxy]benzoate
CID 44542692
methyl 4-[4-(4-methoxycarbonylphenoxy)-3-methylphenoxy]benzoate
CID 161428030
methyl 4-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzoate
CID 142415405
3-fluoro-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenoxy]benzoic acid
CID 146305965

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-fluoro-4-[1-(1,1,2,2,2-pentafluoroethyl)cyclopropyl]phenoxy]benzoate?
The IUPAC name of methyl 4-[2-fluoro-4-[1-(1,1,2,2,2-pentafluoroethyl)cyclopropyl]phenoxy]benzoate (CID 142414802) is methyl 4-[2-fluoro-4-[1-(1,1,2,2,2-pentafluoroethyl)cyclopropyl]phenoxy]benzoate.
What is the SMILES notation for methyl 4-[2-fluoro-4-[1-(1,1,2,2,2-pentafluoroethyl)cyclopropyl]phenoxy]benzoate?
The canonical SMILES for methyl 4-[2-fluoro-4-[1-(1,1,2,2,2-pentafluoroethyl)cyclopropyl]phenoxy]benzoate is COC(=O)c1ccc(Oc2ccc(C3(C(F)(F)C(F)(F)F)CC3)cc2F)cc1.
What is the InChIKey of methyl 4-[2-fluoro-4-[1-(1,1,2,2,2-pentafluoroethyl)cyclopropyl]phenoxy]benzoate?
The InChIKey is SMZLRGIKSWZSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F6O3/c1-27-16(26)11-2-5-13(6-3-11)28-15-7-4-12(10-14(15)20)17(8-9-17)18(21,22)19(23,24)25/h2-7,10H,8-9H2,1H3.
What are the key properties of methyl 4-[2-fluoro-4-[1-(1,1,2,2,2-pentafluoroethyl)cyclopropyl]phenoxy]benzoate?
methyl 4-[2-fluoro-4-[1-(1,1,2,2,2-pentafluoroethyl)cyclopropyl]phenoxy]benzoate has a molecular weight of 404.31 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-fluoro-4-[1-(1,1,2,2,2-pentafluoroethyl)cyclopropyl]phenoxy]benzoate is sourced from PubChem (CID 142414802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).