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

C20H21F5O — CID 58953424

IUPAC3-(difluoromethyl)-1-[3,3-difluoro-3-(4-propylphenoxy)propyl]-2-fluoro-4-methylbenzene
SMILESCCCc1ccc(OC(F)(F)CCc2ccc(C)c(C(F)F)c2F)cc1
InChIInChI=1S/C20H21F5O/c1-3-4-14-6-9-16(10-7-14)26-20(24,25)12-11-15-8-5-13(2)17(18(15)21)19(22)23/h5-10,19H,3-4,11-12H2,1-2H3
InChIKeyPJRDGAOOIZCSHA-UHFFFAOYSA-N
MW372.38 g/mol
LogP6.63
Rot. Bonds8

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

3-(difluoromethyl)-1-[3,3-difluoro-3-(4-propylphenoxy)propyl]-2-fluoro-4-methylbenzene (PubChem CID 58953424) has the molecular formula C20H21F5O and a molecular weight of 372.38 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-[3,3-difluoro-3-(4-propylphenoxy)propyl]-2-fluoro-4-methylbenzene.

Molecular Properties

Compound Name3-(difluoromethyl)-1-[3,3-difluoro-3-(4-propylphenoxy)propyl]-2-fluoro-4-methylbenzene
PubChem CID58953424
Molecular FormulaC20H21F5O
Molecular Weight372.38 g/mol
Exact Mass372.15
IUPAC Name3-(difluoromethyl)-1-[3,3-difluoro-3-(4-propylphenoxy)propyl]-2-fluoro-4-methylbenzene
SMILESCCCc1ccc(OC(F)(F)CCc2ccc(C)c(C(F)F)c2F)cc1
InChIInChI=1S/C20H21F5O/c1-3-4-14-6-9-16(10-7-14)26-20(24,25)12-11-15-8-5-13(2)17(18(15)21)19(22)23/h5-10,19H,3-4,11-12H2,1-2H3
InChIKeyPJRDGAOOIZCSHA-UHFFFAOYSA-N
XLogP6.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.38
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-(difluoromethyl)-1-[3,3-difluoro-3-(4-methylphenoxy)propyl]-2-fluoro-4-methylbenzene
CID 143115108
1-butoxy-4-[3,3-difluoro-3-[4-(4-propylphenyl)phenoxy]propyl]-2,3-difluorobenzene
CID 58995783
3-(difluoromethyl)-1-[4-[difluoro-[4-(4-pentylphenyl)phenyl]methoxy]phenyl]-2-fluoro-4-methylbenzene
CID 58953112
1-[3-(difluoromethyl)-2-fluoro-4-methylphenyl]-2-(4-propylphenyl)ethanone
CID 58953388
1-[3-[3,5-difluoro-4-(trifluoromethyl)phenoxy]-3,3-difluoropropyl]-2,3-difluoro-4-(4-propylphenyl)benzene
CID 118858470
5-[4-[1,1-difluoro-3-(2-fluoro-4-propylphenyl)propoxy]phenyl]-1,3-difluoro-2-(4-fluorophenyl)benzene
CID 59049000
[3-(difluoromethyl)-2-fluoro-4-methylphenyl] 4-propylbenzoate
CID 58953490
2-fluoro-1,3-dimethyl-4-[2-(4-propylphenyl)ethyl]benzene
CID 134237119
1-[(E)-4-[4-[3-(difluoromethyl)-2-fluoro-4-methylphenyl]phenyl]but-1-enyl]-2,3-difluoro-4-propylbenzene
CID 58953241
4-[difluoro-(4-propylphenyl)methoxy]-2-fluoro-1-methylbenzene
CID 59933487
2-(difluoromethyl)-1-[difluoro-(4-propylphenoxy)methyl]-4-(4-ethoxy-2-fluorophenyl)-3-fluorobenzene
CID 58953452
1-[(2-methylpropan-2-yl)oxy]-4-propylbenzene
CID 19097569

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-[3,3-difluoro-3-(4-propylphenoxy)propyl]-2-fluoro-4-methylbenzene?
The IUPAC name of 3-(difluoromethyl)-1-[3,3-difluoro-3-(4-propylphenoxy)propyl]-2-fluoro-4-methylbenzene (CID 58953424) is 3-(difluoromethyl)-1-[3,3-difluoro-3-(4-propylphenoxy)propyl]-2-fluoro-4-methylbenzene.
What is the SMILES notation for 3-(difluoromethyl)-1-[3,3-difluoro-3-(4-propylphenoxy)propyl]-2-fluoro-4-methylbenzene?
The canonical SMILES for 3-(difluoromethyl)-1-[3,3-difluoro-3-(4-propylphenoxy)propyl]-2-fluoro-4-methylbenzene is CCCc1ccc(OC(F)(F)CCc2ccc(C)c(C(F)F)c2F)cc1.
What is the InChIKey of 3-(difluoromethyl)-1-[3,3-difluoro-3-(4-propylphenoxy)propyl]-2-fluoro-4-methylbenzene?
The InChIKey is PJRDGAOOIZCSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F5O/c1-3-4-14-6-9-16(10-7-14)26-20(24,25)12-11-15-8-5-13(2)17(18(15)21)19(22)23/h5-10,19H,3-4,11-12H2,1-2H3.
What are the key properties of 3-(difluoromethyl)-1-[3,3-difluoro-3-(4-propylphenoxy)propyl]-2-fluoro-4-methylbenzene?
3-(difluoromethyl)-1-[3,3-difluoro-3-(4-propylphenoxy)propyl]-2-fluoro-4-methylbenzene has a molecular weight of 372.38 g/mol, XLogP of 6.63, 8 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-propylphenoxy)propyl]-2-fluoro-4-methylbenzene is sourced from PubChem (CID 58953424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).