1-butoxy-3-chloro-4-(2,3-difluoro-4-hexoxyphenyl)-2-fluorobenzene

C22H26ClF3O2 — CID 125479169

IUPAC1-butoxy-3-chloro-4-(2,3-difluoro-4-hexoxyphenyl)-2-fluorobenzene
SMILESCCCCCCOc1ccc(-c2ccc(OCCCC)c(F)c2Cl)c(F)c1F
InChIInChI=1S/C22H26ClF3O2/c1-3-5-7-8-14-28-18-12-10-16(20(24)22(18)26)15-9-11-17(21(25)19(15)23)27-13-6-4-2/h9-12H,3-8,13-14H2,1-2H3
InChIKeyYBVUZGNUQGEXKE-UHFFFAOYSA-N
MW414.90 g/mol
LogP7.56
Rot. Bonds11

About 1-butoxy-3-chloro-4-(2,3-difluoro-4-hexoxyphenyl)-2-fluorobenzene

1-butoxy-3-chloro-4-(2,3-difluoro-4-hexoxyphenyl)-2-fluorobenzene (PubChem CID 125479169) has the molecular formula C22H26ClF3O2 and a molecular weight of 414.90 g/mol. Its IUPAC name is 1-butoxy-3-chloro-4-(2,3-difluoro-4-hexoxyphenyl)-2-fluorobenzene.

Molecular Properties

Compound Name1-butoxy-3-chloro-4-(2,3-difluoro-4-hexoxyphenyl)-2-fluorobenzene
PubChem CID125479169
Molecular FormulaC22H26ClF3O2
Molecular Weight414.90 g/mol
Exact Mass414.16
IUPAC Name1-butoxy-3-chloro-4-(2,3-difluoro-4-hexoxyphenyl)-2-fluorobenzene
SMILESCCCCCCOc1ccc(-c2ccc(OCCCC)c(F)c2Cl)c(F)c1F
InChIInChI=1S/C22H26ClF3O2/c1-3-5-7-8-14-28-18-12-10-16(20(24)22(18)26)15-9-11-17(21(25)19(15)23)27-13-6-4-2/h9-12H,3-8,13-14H2,1-2H3
InChIKeyYBVUZGNUQGEXKE-UHFFFAOYSA-N
XLogP7.56
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.90
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-4-ethoxy-3-fluorophenyl)-2,3-difluoro-4-hexoxybenzene
CID 125478968
1-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluoro-4-propoxybenzene
CID 125478760
1-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluoro-4-methylbenzene
CID 118188447
2,3-difluoro-1,4-dihexoxybenzene
CID 125465685
2-chloro-3-fluoro-1-(3-fluoro-4-hexoxyphenyl)-4-pentoxybenzene
CID 125479166
1-butoxy-4-[4-(2,3-difluoro-4-octoxyphenyl)cyclohexa-1,4-dien-1-yl]-2,3-difluorobenzene
CID 141293741
1-butoxy-2,3-difluoro-4-heptoxybenzene;1-butoxy-2,3-difluoro-4-hexoxybenzene;1-butoxy-2,3-difluoro-4-octoxybenzene;1-butoxy-2,3-difluoro-4-pentoxybenzene;2,3-difluoro-1-methoxy-4-nonoxybenzene;2,3-difluoro-1-methoxy-4-octoxybenzene
CID 159048658
2,3-difluoro-1-(2-fluoro-4-methylphenyl)-4-octoxybenzene
CID 58500753
2-butoxy-7-decoxy-1,8-difluoro-9,10-dihydrophenanthrene
CID 21267454
2-butoxy-1,8-difluoro-7-octoxy-9,10-dihydrophenanthrene
CID 21267281
bis(1-butoxy-2,3-difluoro-4-methylbenzene);bis(2,3-difluoro-1-hexoxy-4-methylbenzene);bis(2,3-difluoro-1-methyl-4-pentoxybenzene);bis(2,3-difluoro-1-methyl-4-propoxybenzene)
CID 162113743
1-decoxy-2,3-difluoro-4-(2-fluoro-4-nonylphenyl)benzene
CID 70190083

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-3-chloro-4-(2,3-difluoro-4-hexoxyphenyl)-2-fluorobenzene?
The IUPAC name of 1-butoxy-3-chloro-4-(2,3-difluoro-4-hexoxyphenyl)-2-fluorobenzene (CID 125479169) is 1-butoxy-3-chloro-4-(2,3-difluoro-4-hexoxyphenyl)-2-fluorobenzene.
What is the SMILES notation for 1-butoxy-3-chloro-4-(2,3-difluoro-4-hexoxyphenyl)-2-fluorobenzene?
The canonical SMILES for 1-butoxy-3-chloro-4-(2,3-difluoro-4-hexoxyphenyl)-2-fluorobenzene is CCCCCCOc1ccc(-c2ccc(OCCCC)c(F)c2Cl)c(F)c1F.
What is the InChIKey of 1-butoxy-3-chloro-4-(2,3-difluoro-4-hexoxyphenyl)-2-fluorobenzene?
The InChIKey is YBVUZGNUQGEXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClF3O2/c1-3-5-7-8-14-28-18-12-10-16(20(24)22(18)26)15-9-11-17(21(25)19(15)23)27-13-6-4-2/h9-12H,3-8,13-14H2,1-2H3.
What are the key properties of 1-butoxy-3-chloro-4-(2,3-difluoro-4-hexoxyphenyl)-2-fluorobenzene?
1-butoxy-3-chloro-4-(2,3-difluoro-4-hexoxyphenyl)-2-fluorobenzene has a molecular weight of 414.90 g/mol, XLogP of 7.56, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-3-chloro-4-(2,3-difluoro-4-hexoxyphenyl)-2-fluorobenzene is sourced from PubChem (CID 125479169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).