1-fluoro-3-[1-(4-fluoro-3-methoxyphenyl)ethyl]-5-(1,1,2,2-tetrafluoroethoxy)benzene;4-fluoro-3-(trifluoromethyl)benzamide;(2Z,4Z)-6-methylhepta-2,4-diene

C33H33F10NO3 — CID 143472316

IUPAC1-fluoro-3-[1-(4-fluoro-3-methoxyphenyl)ethyl]-5-(1,1,2,2-tetrafluoroethoxy)benzene;4-fluoro-3-(trifluoromethyl)benzamide;(2Z,4Z)-6-methylhepta-2,4-diene
SMILESC/C=C\C=C/C(C)C.COc1cc(C(C)c2cc(F)cc(OC(F)(F)C(F)F)c2)ccc1F.NC(=O)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C17H14F6O2.C8H5F4NO.C8H14/c1-9(10-3-4-14(19)15(7-10)24-2)11-5-12(18)8-13(6-11)25-17(22,23)16(20)21;9-6-2-1-4(7(13)14)3-5(6)8(10,11)12;1-4-5-6-7-8(2)3/h3-9,16H,1-2H3;1-3H,(H2,13,14);4-8H,1-3H3/b;;5-4-,7-6-
InChIKeyWWRXVUQDQZYNSC-ZSCZZYJVSA-N
MW681.61 g/mol
LogP10.08
Rot. Bonds9

About 1-fluoro-3-[1-(4-fluoro-3-methoxyphenyl)ethyl]-5-(1,1,2,2-tetrafluoroethoxy)benzene;4-fluoro-3-(trifluoromethyl)benzamide;(2Z,4Z)-6-methylhepta-2,4-diene

1-fluoro-3-[1-(4-fluoro-3-methoxyphenyl)ethyl]-5-(1,1,2,2-tetrafluoroethoxy)benzene;4-fluoro-3-(trifluoromethyl)benzamide;(2Z,4Z)-6-methylhepta-2,4-diene (PubChem CID 143472316) has the molecular formula C33H33F10NO3 and a molecular weight of 681.61 g/mol. Its IUPAC name is 1-fluoro-3-[1-(4-fluoro-3-methoxyphenyl)ethyl]-5-(1,1,2,2-tetrafluoroethoxy)benzene;4-fluoro-3-(trifluoromethyl)benzamide;(2Z,4Z)-6-methylhepta-2,4-diene.

Molecular Properties

Compound Name1-fluoro-3-[1-(4-fluoro-3-methoxyphenyl)ethyl]-5-(1,1,2,2-tetrafluoroethoxy)benzene;4-fluoro-3-(trifluoromethyl)benzamide;(2Z,4Z)-6-methylhepta-2,4-diene
PubChem CID143472316
Molecular FormulaC33H33F10NO3
Molecular Weight681.61 g/mol
Exact Mass681.23
IUPAC Name1-fluoro-3-[1-(4-fluoro-3-methoxyphenyl)ethyl]-5-(1,1,2,2-tetrafluoroethoxy)benzene;4-fluoro-3-(trifluoromethyl)benzamide;(2Z,4Z)-6-methylhepta-2,4-diene
SMILESC/C=C\C=C/C(C)C.COc1cc(C(C)c2cc(F)cc(OC(F)(F)C(F)F)c2)ccc1F.NC(=O)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C17H14F6O2.C8H5F4NO.C8H14/c1-9(10-3-4-14(19)15(7-10)24-2)11-5-12(18)8-13(6-11)25-17(22,23)16(20)21;9-6-2-1-4(7(13)14)3-5(6)8(10,11)12;1-4-5-6-7-8(2)3/h3-9,16H,1-2H3;1-3H,(H2,13,14);4-8H,1-3H3/b;;5-4-,7-6-
InChIKeyWWRXVUQDQZYNSC-ZSCZZYJVSA-N
XLogP10.08
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.61
LogP ≤ 510.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-[1-(4-fluoro-3-methoxyphenyl)ethyl]-5-(1,1,2,2-tetrafluoroethoxy)benzene;4-fluoro-3-(trifluoromethyl)benzamide;(2Z,4Z)-6-methylhepta-2,4-diene?
The IUPAC name of 1-fluoro-3-[1-(4-fluoro-3-methoxyphenyl)ethyl]-5-(1,1,2,2-tetrafluoroethoxy)benzene;4-fluoro-3-(trifluoromethyl)benzamide;(2Z,4Z)-6-methylhepta-2,4-diene (CID 143472316) is 1-fluoro-3-[1-(4-fluoro-3-methoxyphenyl)ethyl]-5-(1,1,2,2-tetrafluoroethoxy)benzene;4-fluoro-3-(trifluoromethyl)benzamide;(2Z,4Z)-6-methylhepta-2,4-diene.
What is the SMILES notation for 1-fluoro-3-[1-(4-fluoro-3-methoxyphenyl)ethyl]-5-(1,1,2,2-tetrafluoroethoxy)benzene;4-fluoro-3-(trifluoromethyl)benzamide;(2Z,4Z)-6-methylhepta-2,4-diene?
The canonical SMILES for 1-fluoro-3-[1-(4-fluoro-3-methoxyphenyl)ethyl]-5-(1,1,2,2-tetrafluoroethoxy)benzene;4-fluoro-3-(trifluoromethyl)benzamide;(2Z,4Z)-6-methylhepta-2,4-diene is C/C=C\C=C/C(C)C.COc1cc(C(C)c2cc(F)cc(OC(F)(F)C(F)F)c2)ccc1F.NC(=O)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 1-fluoro-3-[1-(4-fluoro-3-methoxyphenyl)ethyl]-5-(1,1,2,2-tetrafluoroethoxy)benzene;4-fluoro-3-(trifluoromethyl)benzamide;(2Z,4Z)-6-methylhepta-2,4-diene?
The InChIKey is WWRXVUQDQZYNSC-ZSCZZYJVSA-N. The full InChI is InChI=1S/C17H14F6O2.C8H5F4NO.C8H14/c1-9(10-3-4-14(19)15(7-10)24-2)11-5-12(18)8-13(6-11)25-17(22,23)16(20)21;9-6-2-1-4(7(13)14)3-5(6)8(10,11)12;1-4-5-6-7-8(2)3/h3-9,16H,1-2H3;1-3H,(H2,13,14);4-8H,1-3H3/b;;5-4-,7-6-.
What are the key properties of 1-fluoro-3-[1-(4-fluoro-3-methoxyphenyl)ethyl]-5-(1,1,2,2-tetrafluoroethoxy)benzene;4-fluoro-3-(trifluoromethyl)benzamide;(2Z,4Z)-6-methylhepta-2,4-diene?
1-fluoro-3-[1-(4-fluoro-3-methoxyphenyl)ethyl]-5-(1,1,2,2-tetrafluoroethoxy)benzene;4-fluoro-3-(trifluoromethyl)benzamide;(2Z,4Z)-6-methylhepta-2,4-diene has a molecular weight of 681.61 g/mol, XLogP of 10.08, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-[1-(4-fluoro-3-methoxyphenyl)ethyl]-5-(1,1,2,2-tetrafluoroethoxy)benzene;4-fluoro-3-(trifluoromethyl)benzamide;(2Z,4Z)-6-methylhepta-2,4-diene is sourced from PubChem (CID 143472316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).