1-butyl-4-[[1,1-difluoro-2-[4-(trifluoromethoxy)phenyl]ethoxy]methyl]benzene

C20H21F5O2 — CID 139748785

IUPAC1-butyl-4-[[1,1-difluoro-2-[4-(trifluoromethoxy)phenyl]ethoxy]methyl]benzene
SMILESCCCCc1ccc(COC(F)(F)Cc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C20H21F5O2/c1-2-3-4-15-5-7-17(8-6-15)14-26-19(21,22)13-16-9-11-18(12-10-16)27-20(23,24)25/h5-12H,2-4,13-14H2,1H3
InChIKeyCDTRWBZXRBKNGX-UHFFFAOYSA-N
MW388.38 g/mol
LogP6.28
Rot. Bonds9

About 1-butyl-4-[[1,1-difluoro-2-[4-(trifluoromethoxy)phenyl]ethoxy]methyl]benzene

1-butyl-4-[[1,1-difluoro-2-[4-(trifluoromethoxy)phenyl]ethoxy]methyl]benzene (PubChem CID 139748785) has the molecular formula C20H21F5O2 and a molecular weight of 388.38 g/mol. Its IUPAC name is 1-butyl-4-[[1,1-difluoro-2-[4-(trifluoromethoxy)phenyl]ethoxy]methyl]benzene.

Molecular Properties

Compound Name1-butyl-4-[[1,1-difluoro-2-[4-(trifluoromethoxy)phenyl]ethoxy]methyl]benzene
PubChem CID139748785
Molecular FormulaC20H21F5O2
Molecular Weight388.38 g/mol
Exact Mass388.15
IUPAC Name1-butyl-4-[[1,1-difluoro-2-[4-(trifluoromethoxy)phenyl]ethoxy]methyl]benzene
SMILESCCCCc1ccc(COC(F)(F)Cc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C20H21F5O2/c1-2-3-4-15-5-7-17(8-6-15)14-26-19(21,22)13-16-9-11-18(12-10-16)27-20(23,24)25/h5-12H,2-4,13-14H2,1H3
InChIKeyCDTRWBZXRBKNGX-UHFFFAOYSA-N
XLogP6.28
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.38
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-pentyl-4-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]benzene
CID 18984117
1-[(4-butylphenoxy)-difluoromethyl]-4-[(4-ethylphenoxy)-difluoromethyl]benzene
CID 70176489
N-propyl-3-[4-(trifluoromethoxy)phenyl]propan-1-amine
CID 62528830
6-N-(4-butylphenyl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5,6-triamine
CID 22540135
3-[4-(trifluoromethoxy)phenyl]propan-1-amine
CID 43445791
2,3-difluoro-1-(4-hexylphenyl)-4-[4-(trifluoromethoxy)phenyl]benzene
CID 70388526
1-butyl-4-[[4-[difluoro-(4-heptylphenoxy)methyl]phenyl]-difluoromethoxy]benzene
CID 70176932
1-ethyl-4-[[4-(trifluoromethoxy)phenyl]methoxy]benzene
CID 64765106
1-bromo-4-[4-[4-(trifluoromethoxy)phenyl]butyl]benzene
CID 90901718
2-methyl-2-[[4-(trifluoromethoxy)phenyl]methoxy]propan-1-amine
CID 65053013
1-butyl-3-(trifluoromethoxy)benzene
CID 57030134
1-butyl-4-[difluoro-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenoxy]methyl]benzene
CID 70176561

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[[1,1-difluoro-2-[4-(trifluoromethoxy)phenyl]ethoxy]methyl]benzene?
The IUPAC name of 1-butyl-4-[[1,1-difluoro-2-[4-(trifluoromethoxy)phenyl]ethoxy]methyl]benzene (CID 139748785) is 1-butyl-4-[[1,1-difluoro-2-[4-(trifluoromethoxy)phenyl]ethoxy]methyl]benzene.
What is the SMILES notation for 1-butyl-4-[[1,1-difluoro-2-[4-(trifluoromethoxy)phenyl]ethoxy]methyl]benzene?
The canonical SMILES for 1-butyl-4-[[1,1-difluoro-2-[4-(trifluoromethoxy)phenyl]ethoxy]methyl]benzene is CCCCc1ccc(COC(F)(F)Cc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 1-butyl-4-[[1,1-difluoro-2-[4-(trifluoromethoxy)phenyl]ethoxy]methyl]benzene?
The InChIKey is CDTRWBZXRBKNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F5O2/c1-2-3-4-15-5-7-17(8-6-15)14-26-19(21,22)13-16-9-11-18(12-10-16)27-20(23,24)25/h5-12H,2-4,13-14H2,1H3.
What are the key properties of 1-butyl-4-[[1,1-difluoro-2-[4-(trifluoromethoxy)phenyl]ethoxy]methyl]benzene?
1-butyl-4-[[1,1-difluoro-2-[4-(trifluoromethoxy)phenyl]ethoxy]methyl]benzene has a molecular weight of 388.38 g/mol, XLogP of 6.28, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[[1,1-difluoro-2-[4-(trifluoromethoxy)phenyl]ethoxy]methyl]benzene is sourced from PubChem (CID 139748785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).