1-butoxy-2,3-difluoro-4-(4-fluorobutoxy)benzene

C14H19F3O2 — CID 153282559

IUPAC1-butoxy-2,3-difluoro-4-(4-fluorobutoxy)benzene
SMILESCCCCOc1ccc(OCCCCF)c(F)c1F
InChIInChI=1S/C14H19F3O2/c1-2-3-9-18-11-6-7-12(14(17)13(11)16)19-10-5-4-8-15/h6-7H,2-5,8-10H2,1H3
InChIKeyXKLBEQHOBYNNTO-UHFFFAOYSA-N
MW276.30 g/mol
LogP4.27
Rot. Bonds9

About 1-butoxy-2,3-difluoro-4-(4-fluorobutoxy)benzene

1-butoxy-2,3-difluoro-4-(4-fluorobutoxy)benzene (PubChem CID 153282559) has the molecular formula C14H19F3O2 and a molecular weight of 276.30 g/mol. Its IUPAC name is 1-butoxy-2,3-difluoro-4-(4-fluorobutoxy)benzene.

Molecular Properties

Compound Name1-butoxy-2,3-difluoro-4-(4-fluorobutoxy)benzene
PubChem CID153282559
Molecular FormulaC14H19F3O2
Molecular Weight276.30 g/mol
Exact Mass276.13
IUPAC Name1-butoxy-2,3-difluoro-4-(4-fluorobutoxy)benzene
SMILESCCCCOc1ccc(OCCCCF)c(F)c1F
InChIInChI=1S/C14H19F3O2/c1-2-3-9-18-11-6-7-12(14(17)13(11)16)19-10-5-4-8-15/h6-7H,2-5,8-10H2,1H3
InChIKeyXKLBEQHOBYNNTO-UHFFFAOYSA-N
XLogP4.27
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 54.27
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

2,3-difluoro-1,4-dihexoxybenzene
CID 125465685
1-butoxy-2,3-difluoro-4-methoxybenzene
CID 118933366
1-butoxy-2,3,4-trifluorobenzene
CID 53441447
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
1-butoxy-2,3-difluoro-4-octoxybenzene;bis(2,3-difluoro-1-heptoxy-4-propoxybenzene);2,3-difluoro-1-methoxy-4-nonoxybenzene;2,3-difluoro-1-methoxy-4-octoxybenzene;1-ethoxy-2,3-difluoro-4-octoxybenzene
CID 158241991
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-butoxy-2,3-difluoro-4-(3-methylbutoxy)benzene
CID 170380825
2,3-difluoro-1-iodo-4-pentoxybenzene
CID 20632201
1-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluoro-4-propoxybenzene
CID 125478760
2,3-difluoro-1-hexoxy-4-iodobenzene
CID 57049487
2-butoxy-7-ethoxy-1,8-difluoro-9H-fluorene
CID 12067450
1,8-difluoro-2-hexoxy-7-nonoxyphenanthrene
CID 21267305

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-2,3-difluoro-4-(4-fluorobutoxy)benzene?
The IUPAC name of 1-butoxy-2,3-difluoro-4-(4-fluorobutoxy)benzene (CID 153282559) is 1-butoxy-2,3-difluoro-4-(4-fluorobutoxy)benzene.
What is the SMILES notation for 1-butoxy-2,3-difluoro-4-(4-fluorobutoxy)benzene?
The canonical SMILES for 1-butoxy-2,3-difluoro-4-(4-fluorobutoxy)benzene is CCCCOc1ccc(OCCCCF)c(F)c1F.
What is the InChIKey of 1-butoxy-2,3-difluoro-4-(4-fluorobutoxy)benzene?
The InChIKey is XKLBEQHOBYNNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3O2/c1-2-3-9-18-11-6-7-12(14(17)13(11)16)19-10-5-4-8-15/h6-7H,2-5,8-10H2,1H3.
What are the key properties of 1-butoxy-2,3-difluoro-4-(4-fluorobutoxy)benzene?
1-butoxy-2,3-difluoro-4-(4-fluorobutoxy)benzene has a molecular weight of 276.30 g/mol, XLogP of 4.27, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-2,3-difluoro-4-(4-fluorobutoxy)benzene is sourced from PubChem (CID 153282559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).