1-butyl-2,3-difluoro-4-[4-(trifluoromethoxy)phenyl]benzene

C17H15F5O — CID 19436412

IUPAC1-butyl-2,3-difluoro-4-[4-(trifluoromethoxy)phenyl]benzene
SMILESCCCCc1ccc(-c2ccc(OC(F)(F)F)cc2)c(F)c1F
InChIInChI=1S/C17H15F5O/c1-2-3-4-12-7-10-14(16(19)15(12)18)11-5-8-13(9-6-11)23-17(20,21)22/h5-10H,2-4H2,1H3
InChIKeyLKHNRZCPRAFINU-UHFFFAOYSA-N
MW330.30 g/mol
LogP5.87
Rot. Bonds5

About 1-butyl-2,3-difluoro-4-[4-(trifluoromethoxy)phenyl]benzene

1-butyl-2,3-difluoro-4-[4-(trifluoromethoxy)phenyl]benzene (PubChem CID 19436412) has the molecular formula C17H15F5O and a molecular weight of 330.30 g/mol. Its IUPAC name is 1-butyl-2,3-difluoro-4-[4-(trifluoromethoxy)phenyl]benzene.

Molecular Properties

Compound Name1-butyl-2,3-difluoro-4-[4-(trifluoromethoxy)phenyl]benzene
PubChem CID19436412
Molecular FormulaC17H15F5O
Molecular Weight330.30 g/mol
Exact Mass330.10
IUPAC Name1-butyl-2,3-difluoro-4-[4-(trifluoromethoxy)phenyl]benzene
SMILESCCCCc1ccc(-c2ccc(OC(F)(F)F)cc2)c(F)c1F
InChIInChI=1S/C17H15F5O/c1-2-3-4-12-7-10-14(16(19)15(12)18)11-5-8-13(9-6-11)23-17(20,21)22/h5-10H,2-4H2,1H3
InChIKeyLKHNRZCPRAFINU-UHFFFAOYSA-N
XLogP5.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.30
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,3-difluoro-1-(4-hexylphenyl)-4-[4-(trifluoromethoxy)phenyl]benzene
CID 70388526
2,3-difluoro-1-(4-hexoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]benzene
CID 70388550
1-(4-ethylphenyl)-2,3-difluoro-4-[4-(trifluoromethoxy)phenyl]benzene
CID 70388417
2,3-difluoro-1-(4-octoxyphenyl)-4-pentylbenzene
CID 20665389
1-[4-(4-ethoxyphenyl)phenyl]-2,3-difluoro-4-octylbenzene
CID 54190896
2-butyl-1,9-difluoro-7-[4-(trifluoromethoxy)phenyl]phenanthrene
CID 139884143
1-ethoxy-2,3-difluoro-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19436006
1-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2,3-difluoro-4-pentylbenzene
CID 146536354
1-ethoxy-2,3-difluoro-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]benzene
CID 19436318
2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene
CID 22960039
1-[(4-butylcyclohexyl)methoxy]-2,3-difluoro-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19103772
2,3-difluoro-1-(2-methoxyethyl)-4-(4-methoxyphenyl)benzene
CID 90128765

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2,3-difluoro-4-[4-(trifluoromethoxy)phenyl]benzene?
The IUPAC name of 1-butyl-2,3-difluoro-4-[4-(trifluoromethoxy)phenyl]benzene (CID 19436412) is 1-butyl-2,3-difluoro-4-[4-(trifluoromethoxy)phenyl]benzene.
What is the SMILES notation for 1-butyl-2,3-difluoro-4-[4-(trifluoromethoxy)phenyl]benzene?
The canonical SMILES for 1-butyl-2,3-difluoro-4-[4-(trifluoromethoxy)phenyl]benzene is CCCCc1ccc(-c2ccc(OC(F)(F)F)cc2)c(F)c1F.
What is the InChIKey of 1-butyl-2,3-difluoro-4-[4-(trifluoromethoxy)phenyl]benzene?
The InChIKey is LKHNRZCPRAFINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F5O/c1-2-3-4-12-7-10-14(16(19)15(12)18)11-5-8-13(9-6-11)23-17(20,21)22/h5-10H,2-4H2,1H3.
What are the key properties of 1-butyl-2,3-difluoro-4-[4-(trifluoromethoxy)phenyl]benzene?
1-butyl-2,3-difluoro-4-[4-(trifluoromethoxy)phenyl]benzene has a molecular weight of 330.30 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2,3-difluoro-4-[4-(trifluoromethoxy)phenyl]benzene is sourced from PubChem (CID 19436412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).