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

C19H28F2O — CID 22184028

IUPAC1-butoxy-2,3-difluoro-4-(4-propylcyclohexyl)benzene
SMILESCCCCOc1ccc(C2CCC(CCC)CC2)c(F)c1F
InChIInChI=1S/C19H28F2O/c1-3-5-13-22-17-12-11-16(18(20)19(17)21)15-9-7-14(6-4-2)8-10-15/h11-12,14-15H,3-10,13H2,1-2H3
InChIKeyKYNDSYARZOJNCG-UHFFFAOYSA-N
MW310.43 g/mol
LogP6.22
Rot. Bonds7

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

1-butoxy-2,3-difluoro-4-(4-propylcyclohexyl)benzene (PubChem CID 22184028) has the molecular formula C19H28F2O and a molecular weight of 310.43 g/mol. Its IUPAC name is 1-butoxy-2,3-difluoro-4-(4-propylcyclohexyl)benzene.

Molecular Properties

Compound Name1-butoxy-2,3-difluoro-4-(4-propylcyclohexyl)benzene
PubChem CID22184028
Molecular FormulaC19H28F2O
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name1-butoxy-2,3-difluoro-4-(4-propylcyclohexyl)benzene
SMILESCCCCOc1ccc(C2CCC(CCC)CC2)c(F)c1F
InChIInChI=1S/C19H28F2O/c1-3-5-13-22-17-12-11-16(18(20)19(17)21)15-9-7-14(6-4-2)8-10-15/h11-12,14-15H,3-10,13H2,1-2H3
InChIKeyKYNDSYARZOJNCG-UHFFFAOYSA-N
XLogP6.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.43
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butoxy-2,3-difluoro-4-(4-propylcyclohexyl)benzene?
The IUPAC name of 1-butoxy-2,3-difluoro-4-(4-propylcyclohexyl)benzene (CID 22184028) is 1-butoxy-2,3-difluoro-4-(4-propylcyclohexyl)benzene.
What is the SMILES notation for 1-butoxy-2,3-difluoro-4-(4-propylcyclohexyl)benzene?
The canonical SMILES for 1-butoxy-2,3-difluoro-4-(4-propylcyclohexyl)benzene is CCCCOc1ccc(C2CCC(CCC)CC2)c(F)c1F.
What is the InChIKey of 1-butoxy-2,3-difluoro-4-(4-propylcyclohexyl)benzene?
The InChIKey is KYNDSYARZOJNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F2O/c1-3-5-13-22-17-12-11-16(18(20)19(17)21)15-9-7-14(6-4-2)8-10-15/h11-12,14-15H,3-10,13H2,1-2H3.
What are the key properties of 1-butoxy-2,3-difluoro-4-(4-propylcyclohexyl)benzene?
1-butoxy-2,3-difluoro-4-(4-propylcyclohexyl)benzene has a molecular weight of 310.43 g/mol, XLogP of 6.22, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-2,3-difluoro-4-(4-propylcyclohexyl)benzene is sourced from PubChem (CID 22184028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).