1,3-dichloro-5-[3,3-difluoro-3-(3-methylphenoxy)prop-1-en-2-yl]benzene

C16H12Cl2F2O — CID 175270967

IUPAC1,3-dichloro-5-[3,3-difluoro-3-(3-methylphenoxy)prop-1-en-2-yl]benzene
SMILESC=C(c1cc(Cl)cc(Cl)c1)C(F)(F)Oc1cccc(C)c1
InChIInChI=1S/C16H12Cl2F2O/c1-10-4-3-5-15(6-10)21-16(19,20)11(2)12-7-13(17)9-14(18)8-12/h3-9H,2H2,1H3
InChIKeyRSADCNLDMRQOPT-UHFFFAOYSA-N
MW329.17 g/mol
LogP5.99
Rot. Bonds4

About 1,3-dichloro-5-[3,3-difluoro-3-(3-methylphenoxy)prop-1-en-2-yl]benzene

1,3-dichloro-5-[3,3-difluoro-3-(3-methylphenoxy)prop-1-en-2-yl]benzene (PubChem CID 175270967) has the molecular formula C16H12Cl2F2O and a molecular weight of 329.17 g/mol. Its IUPAC name is 1,3-dichloro-5-[3,3-difluoro-3-(3-methylphenoxy)prop-1-en-2-yl]benzene.

Molecular Properties

Compound Name1,3-dichloro-5-[3,3-difluoro-3-(3-methylphenoxy)prop-1-en-2-yl]benzene
PubChem CID175270967
Molecular FormulaC16H12Cl2F2O
Molecular Weight329.17 g/mol
Exact Mass328.02
IUPAC Name1,3-dichloro-5-[3,3-difluoro-3-(3-methylphenoxy)prop-1-en-2-yl]benzene
SMILESC=C(c1cc(Cl)cc(Cl)c1)C(F)(F)Oc1cccc(C)c1
InChIInChI=1S/C16H12Cl2F2O/c1-10-4-3-5-15(6-10)21-16(19,20)11(2)12-7-13(17)9-14(18)8-12/h3-9H,2H2,1H3
InChIKeyRSADCNLDMRQOPT-UHFFFAOYSA-N
XLogP5.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.17
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

ethane;1-methyl-3-(trifluoromethoxy)benzene
CID 142064343
1-methyl-3-(trichloromethoxy)benzene
CID 21412926
1,3-dichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene
CID 161498560
1-methyl-3-(trifluoromethoxy)benzene;sulfuryl dichloride
CID 161048134
1-(1,1,2,3,3,3-hexafluoropropoxy)-3-methylbenzene
CID 152766839
N-[2-(3,5-dichlorophenyl)-1,1-difluoroprop-2-enoxy]ethanimine
CID 168864510
1-(1,1-difluoropropoxy)-3-methylbenzene
CID 67588241
1-bromo-3-[3-methyl-3-(3-methylphenoxy)but-1-en-2-yl]benzene
CID 68625870
1,3-dichloro-5-(3,3,4,4,4-pentafluorobut-1-en-2-yl)benzene
CID 86685056
hexane;1-methyl-3-(trifluoromethoxy)benzene
CID 143689144
1-chloro-3-(3-methylphenoxy)benzene;ethane
CID 153343625
1-(2-methoxypropan-2-yloxy)-3-methylbenzene
CID 141192093

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-5-[3,3-difluoro-3-(3-methylphenoxy)prop-1-en-2-yl]benzene?
The IUPAC name of 1,3-dichloro-5-[3,3-difluoro-3-(3-methylphenoxy)prop-1-en-2-yl]benzene (CID 175270967) is 1,3-dichloro-5-[3,3-difluoro-3-(3-methylphenoxy)prop-1-en-2-yl]benzene.
What is the SMILES notation for 1,3-dichloro-5-[3,3-difluoro-3-(3-methylphenoxy)prop-1-en-2-yl]benzene?
The canonical SMILES for 1,3-dichloro-5-[3,3-difluoro-3-(3-methylphenoxy)prop-1-en-2-yl]benzene is C=C(c1cc(Cl)cc(Cl)c1)C(F)(F)Oc1cccc(C)c1.
What is the InChIKey of 1,3-dichloro-5-[3,3-difluoro-3-(3-methylphenoxy)prop-1-en-2-yl]benzene?
The InChIKey is RSADCNLDMRQOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2F2O/c1-10-4-3-5-15(6-10)21-16(19,20)11(2)12-7-13(17)9-14(18)8-12/h3-9H,2H2,1H3.
What are the key properties of 1,3-dichloro-5-[3,3-difluoro-3-(3-methylphenoxy)prop-1-en-2-yl]benzene?
1,3-dichloro-5-[3,3-difluoro-3-(3-methylphenoxy)prop-1-en-2-yl]benzene has a molecular weight of 329.17 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-5-[3,3-difluoro-3-(3-methylphenoxy)prop-1-en-2-yl]benzene is sourced from PubChem (CID 175270967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).