3-(difluoromethyl)-1-[3,3-difluoro-3-(4-methylphenoxy)propyl]-2-fluoro-4-methylbenzene

C18H17F5O — CID 143115108

IUPAC3-(difluoromethyl)-1-[3,3-difluoro-3-(4-methylphenoxy)propyl]-2-fluoro-4-methylbenzene
SMILESCc1ccc(OC(F)(F)CCc2ccc(C)c(C(F)F)c2F)cc1
InChIInChI=1S/C18H17F5O/c1-11-3-7-14(8-4-11)24-18(22,23)10-9-13-6-5-12(2)15(16(13)19)17(20)21/h3-8,17H,9-10H2,1-2H3
InChIKeyKSMMSAFHFVKWEL-UHFFFAOYSA-N
MW344.32 g/mol
LogP5.98
Rot. Bonds6

About 3-(difluoromethyl)-1-[3,3-difluoro-3-(4-methylphenoxy)propyl]-2-fluoro-4-methylbenzene

3-(difluoromethyl)-1-[3,3-difluoro-3-(4-methylphenoxy)propyl]-2-fluoro-4-methylbenzene (PubChem CID 143115108) has the molecular formula C18H17F5O and a molecular weight of 344.32 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-[3,3-difluoro-3-(4-methylphenoxy)propyl]-2-fluoro-4-methylbenzene.

Molecular Properties

Compound Name3-(difluoromethyl)-1-[3,3-difluoro-3-(4-methylphenoxy)propyl]-2-fluoro-4-methylbenzene
PubChem CID143115108
Molecular FormulaC18H17F5O
Molecular Weight344.32 g/mol
Exact Mass344.12
IUPAC Name3-(difluoromethyl)-1-[3,3-difluoro-3-(4-methylphenoxy)propyl]-2-fluoro-4-methylbenzene
SMILESCc1ccc(OC(F)(F)CCc2ccc(C)c(C(F)F)c2F)cc1
InChIInChI=1S/C18H17F5O/c1-11-3-7-14(8-4-11)24-18(22,23)10-9-13-6-5-12(2)15(16(13)19)17(20)21/h3-8,17H,9-10H2,1-2H3
InChIKeyKSMMSAFHFVKWEL-UHFFFAOYSA-N
XLogP5.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.32
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-(difluoromethyl)-1-[3,3-difluoro-3-(4-propylphenoxy)propyl]-2-fluoro-4-methylbenzene
CID 58953424
1-butoxy-4-[3,3-difluoro-3-[4-(4-propylphenyl)phenoxy]propyl]-2,3-difluorobenzene
CID 58995783
1-[3-[4-(4-ethenylphenyl)phenoxy]-3,3-difluoropropyl]-4-ethoxy-2,3-difluorobenzene
CID 58995758
3-(difluoromethyl)-1-[4-[difluoro-[4-(4-pentylphenyl)phenyl]methoxy]phenyl]-2-fluoro-4-methylbenzene
CID 58953112
1-[3,3-difluoro-3-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenoxy]propyl]-2,3-difluoro-4-propylbenzene
CID 118858718
2,3-bis(difluoromethyl)-1,4-dimethylbenzene
CID 59795341
methane;1-methyl-4-(trifluoromethoxy)benzene
CID 160675977
5-[4-[1,1-difluoro-3-(2-fluoro-4-propylphenyl)propoxy]phenyl]-1,3-difluoro-2-(4-fluorophenyl)benzene
CID 59049000
1-[3-[3,5-difluoro-4-(trifluoromethyl)phenoxy]-3,3-difluoropropyl]-2,3-difluoro-4-(4-propylphenyl)benzene
CID 118858470
methanamine;1-methyl-4-(trifluoromethoxy)benzene
CID 142968815
ethane;1-fluoro-4-methylbenzene;1-methyl-4-(trifluoromethoxy)benzene
CID 144678762
1-(2-chloro-1,1,2-trifluoroethoxy)-4-(4-methylphenyl)benzene
CID 20668720

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-[3,3-difluoro-3-(4-methylphenoxy)propyl]-2-fluoro-4-methylbenzene?
The IUPAC name of 3-(difluoromethyl)-1-[3,3-difluoro-3-(4-methylphenoxy)propyl]-2-fluoro-4-methylbenzene (CID 143115108) is 3-(difluoromethyl)-1-[3,3-difluoro-3-(4-methylphenoxy)propyl]-2-fluoro-4-methylbenzene.
What is the SMILES notation for 3-(difluoromethyl)-1-[3,3-difluoro-3-(4-methylphenoxy)propyl]-2-fluoro-4-methylbenzene?
The canonical SMILES for 3-(difluoromethyl)-1-[3,3-difluoro-3-(4-methylphenoxy)propyl]-2-fluoro-4-methylbenzene is Cc1ccc(OC(F)(F)CCc2ccc(C)c(C(F)F)c2F)cc1.
What is the InChIKey of 3-(difluoromethyl)-1-[3,3-difluoro-3-(4-methylphenoxy)propyl]-2-fluoro-4-methylbenzene?
The InChIKey is KSMMSAFHFVKWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F5O/c1-11-3-7-14(8-4-11)24-18(22,23)10-9-13-6-5-12(2)15(16(13)19)17(20)21/h3-8,17H,9-10H2,1-2H3.
What are the key properties of 3-(difluoromethyl)-1-[3,3-difluoro-3-(4-methylphenoxy)propyl]-2-fluoro-4-methylbenzene?
3-(difluoromethyl)-1-[3,3-difluoro-3-(4-methylphenoxy)propyl]-2-fluoro-4-methylbenzene has a molecular weight of 344.32 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-[3,3-difluoro-3-(4-methylphenoxy)propyl]-2-fluoro-4-methylbenzene is sourced from PubChem (CID 143115108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).