[3-(trifluoromethyl)phenyl] 2,2-difluoro-5-methyl-5-(2-methylprop-2-enoyloxy)hexanoate

C18H19F5O4 — CID 147888931

IUPAC[3-(trifluoromethyl)phenyl] 2,2-difluoro-5-methyl-5-(2-methylprop-2-enoyloxy)hexanoate
SMILESC=C(C)C(=O)OC(C)(C)CCC(F)(F)C(=O)Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H19F5O4/c1-11(2)14(24)27-16(3,4)8-9-17(19,20)15(25)26-13-7-5-6-12(10-13)18(21,22)23/h5-7,10H,1,8-9H2,2-4H3
InChIKeyIBWRXJAEIYBPGQ-UHFFFAOYSA-N
MW394.34 g/mol
LogP4.92
Rot. Bonds7

About [3-(trifluoromethyl)phenyl] 2,2-difluoro-5-methyl-5-(2-methylprop-2-enoyloxy)hexanoate

[3-(trifluoromethyl)phenyl] 2,2-difluoro-5-methyl-5-(2-methylprop-2-enoyloxy)hexanoate (PubChem CID 147888931) has the molecular formula C18H19F5O4 and a molecular weight of 394.34 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl] 2,2-difluoro-5-methyl-5-(2-methylprop-2-enoyloxy)hexanoate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl] 2,2-difluoro-5-methyl-5-(2-methylprop-2-enoyloxy)hexanoate
PubChem CID147888931
Molecular FormulaC18H19F5O4
Molecular Weight394.34 g/mol
Exact Mass394.12
IUPAC Name[3-(trifluoromethyl)phenyl] 2,2-difluoro-5-methyl-5-(2-methylprop-2-enoyloxy)hexanoate
SMILESC=C(C)C(=O)OC(C)(C)CCC(F)(F)C(=O)Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H19F5O4/c1-11(2)14(24)27-16(3,4)8-9-17(19,20)15(25)26-13-7-5-6-12(10-13)18(21,22)23/h5-7,10H,1,8-9H2,2-4H3
InChIKeyIBWRXJAEIYBPGQ-UHFFFAOYSA-N
XLogP4.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.34
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-(trifluoromethyl)phenyl] 2-methylprop-2-enoate
CID 72524575
1-prop-1-en-2-yloxy-3-(trifluoromethyl)benzene
CID 67930269
[3-(trifluoromethyl)phenyl] carbamate
CID 56614861
1-[3-(trifluoromethyl)phenoxy]propan-2-one
CID 14574936
bis[3-(trifluoromethyl)phenyl]methyl 2-methylprop-2-enoate
CID 89393334
[3-(trifluoromethyl)phenyl] N,N-diethylcarbamate
CID 102099488
2,5,5-trimethylhexan-2-yl 2-methylprop-2-enoate
CID 88557517
1-pent-2-en-3-yloxy-3-(trifluoromethyl)benzene
CID 123153369
4,5-dioxo-5-[3-(trifluoromethyl)phenoxy]pentanoic acid
CID 11565511
4-(dimethylamino)-3-[3-(trifluoromethyl)phenoxy]but-3-en-2-one
CID 170621674
(3R)-3-[3-(trifluoromethyl)phenoxy]butan-2-one
CID 6934258
[2-methyl-4-[2-[4-(2-phenylpropan-2-yl)phenyl]propan-2-yloxy]butan-2-yl] 2-methylprop-2-enoate
CID 138631455

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl] 2,2-difluoro-5-methyl-5-(2-methylprop-2-enoyloxy)hexanoate?
The IUPAC name of [3-(trifluoromethyl)phenyl] 2,2-difluoro-5-methyl-5-(2-methylprop-2-enoyloxy)hexanoate (CID 147888931) is [3-(trifluoromethyl)phenyl] 2,2-difluoro-5-methyl-5-(2-methylprop-2-enoyloxy)hexanoate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl] 2,2-difluoro-5-methyl-5-(2-methylprop-2-enoyloxy)hexanoate?
The canonical SMILES for [3-(trifluoromethyl)phenyl] 2,2-difluoro-5-methyl-5-(2-methylprop-2-enoyloxy)hexanoate is C=C(C)C(=O)OC(C)(C)CCC(F)(F)C(=O)Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of [3-(trifluoromethyl)phenyl] 2,2-difluoro-5-methyl-5-(2-methylprop-2-enoyloxy)hexanoate?
The InChIKey is IBWRXJAEIYBPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F5O4/c1-11(2)14(24)27-16(3,4)8-9-17(19,20)15(25)26-13-7-5-6-12(10-13)18(21,22)23/h5-7,10H,1,8-9H2,2-4H3.
What are the key properties of [3-(trifluoromethyl)phenyl] 2,2-difluoro-5-methyl-5-(2-methylprop-2-enoyloxy)hexanoate?
[3-(trifluoromethyl)phenyl] 2,2-difluoro-5-methyl-5-(2-methylprop-2-enoyloxy)hexanoate has a molecular weight of 394.34 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl] 2,2-difluoro-5-methyl-5-(2-methylprop-2-enoyloxy)hexanoate is sourced from PubChem (CID 147888931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).