1-[3-(4-tert-butylphenoxy)-3,3-difluoroprop-1-en-2-yl]-3,5-dichlorobenzene

C19H18Cl2F2O — CID 164523736

IUPAC1-[3-(4-tert-butylphenoxy)-3,3-difluoroprop-1-en-2-yl]-3,5-dichlorobenzene
SMILESC=C(c1cc(Cl)cc(Cl)c1)C(F)(F)Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H18Cl2F2O/c1-12(13-9-15(20)11-16(21)10-13)19(22,23)24-17-7-5-14(6-8-17)18(2,3)4/h5-11H,1H2,2-4H3
InChIKeyPBBLMAVNVANRDH-UHFFFAOYSA-N
MW371.25 g/mol
LogP6.98
Rot. Bonds4

About 1-[3-(4-tert-butylphenoxy)-3,3-difluoroprop-1-en-2-yl]-3,5-dichlorobenzene

1-[3-(4-tert-butylphenoxy)-3,3-difluoroprop-1-en-2-yl]-3,5-dichlorobenzene (PubChem CID 164523736) has the molecular formula C19H18Cl2F2O and a molecular weight of 371.25 g/mol. Its IUPAC name is 1-[3-(4-tert-butylphenoxy)-3,3-difluoroprop-1-en-2-yl]-3,5-dichlorobenzene.

Molecular Properties

Compound Name1-[3-(4-tert-butylphenoxy)-3,3-difluoroprop-1-en-2-yl]-3,5-dichlorobenzene
PubChem CID164523736
Molecular FormulaC19H18Cl2F2O
Molecular Weight371.25 g/mol
Exact Mass370.07
IUPAC Name1-[3-(4-tert-butylphenoxy)-3,3-difluoroprop-1-en-2-yl]-3,5-dichlorobenzene
SMILESC=C(c1cc(Cl)cc(Cl)c1)C(F)(F)Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H18Cl2F2O/c1-12(13-9-15(20)11-16(21)10-13)19(22,23)24-17-7-5-14(6-8-17)18(2,3)4/h5-11H,1H2,2-4H3
InChIKeyPBBLMAVNVANRDH-UHFFFAOYSA-N
XLogP6.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.25
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,3-dichloro-5-[(1E)-2-(4-methoxyphenyl)ethenyl]-benzene
CID 10062125
1,3-dichloro-5-[(Z)-2-(4-methoxyphenyl)ethenyl]benzene
CID 11414783
2-(3,5-Dichlorobenzyl)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
CID 10127340
Cyclopropane, 1,1-dichloro-2,2-bis(p-ethoxyphenyl)-
CID 30948
Benzene, 1-(3-chlorophenoxy)-3-((2-(4-(difluoromethoxy)phenyl)-2-methylpropoxy)methyl)-
CID 3067132
Benzene, 1-((2-(3,5-dichlorophenyl)-2-methylpropoxy)methyl)-3-phenoxy-
CID 3067161
Benzene, 1-((2-(3-chloro-4-fluorophenyl)-2-methylpropoxy)methyl)-3-(4-fluorophenoxy)-
CID 3067163
Benzene, 1-((2-(3-chloro-4-fluorophenyl)-2-methylpropoxy)methyl)-3-phenoxy-
CID 3067177
Benzene, 4-((2-(3,5-dichlorophenyl)-2-methylpropoxy)methyl)-1-fluoro-2-phenoxy-
CID 3068492
Flufenprox
CID 86103
1,1'-Isopropylidenebis(4-(1,1,2,2-tetrafluoroethoxy)benzene)
CID 73765
(z)-1-(4-Chlorophenyl)-3,3,3-trifluoro-1-(4-methoxyphenyl)propene
CID 12187366

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-tert-butylphenoxy)-3,3-difluoroprop-1-en-2-yl]-3,5-dichlorobenzene?
The IUPAC name of 1-[3-(4-tert-butylphenoxy)-3,3-difluoroprop-1-en-2-yl]-3,5-dichlorobenzene (CID 164523736) is 1-[3-(4-tert-butylphenoxy)-3,3-difluoroprop-1-en-2-yl]-3,5-dichlorobenzene.
What is the SMILES notation for 1-[3-(4-tert-butylphenoxy)-3,3-difluoroprop-1-en-2-yl]-3,5-dichlorobenzene?
The canonical SMILES for 1-[3-(4-tert-butylphenoxy)-3,3-difluoroprop-1-en-2-yl]-3,5-dichlorobenzene is C=C(c1cc(Cl)cc(Cl)c1)C(F)(F)Oc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-[3-(4-tert-butylphenoxy)-3,3-difluoroprop-1-en-2-yl]-3,5-dichlorobenzene?
The InChIKey is PBBLMAVNVANRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2F2O/c1-12(13-9-15(20)11-16(21)10-13)19(22,23)24-17-7-5-14(6-8-17)18(2,3)4/h5-11H,1H2,2-4H3.
What are the key properties of 1-[3-(4-tert-butylphenoxy)-3,3-difluoroprop-1-en-2-yl]-3,5-dichlorobenzene?
1-[3-(4-tert-butylphenoxy)-3,3-difluoroprop-1-en-2-yl]-3,5-dichlorobenzene has a molecular weight of 371.25 g/mol, XLogP of 6.98, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-tert-butylphenoxy)-3,3-difluoroprop-1-en-2-yl]-3,5-dichlorobenzene is sourced from PubChem (CID 164523736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).