1-dodecoxy-2-fluoro-4-(4-propylcyclohexyl)benzene

C27H45FO — CID 57028175

IUPAC1-dodecoxy-2-fluoro-4-(4-propylcyclohexyl)benzene
SMILESCCCCCCCCCCCCOc1ccc(C2CCC(CCC)CC2)cc1F
InChIInChI=1S/C27H45FO/c1-3-5-6-7-8-9-10-11-12-13-21-29-27-20-19-25(22-26(27)28)24-17-15-23(14-4-2)16-18-24/h19-20,22-24H,3-18,21H2,1-2H3
InChIKeyLDXXBYMORZPAAC-UHFFFAOYSA-N
MW404.65 g/mol
LogP9.20
Rot. Bonds15

About 1-dodecoxy-2-fluoro-4-(4-propylcyclohexyl)benzene

1-dodecoxy-2-fluoro-4-(4-propylcyclohexyl)benzene (PubChem CID 57028175) has the molecular formula C27H45FO and a molecular weight of 404.65 g/mol. Its IUPAC name is 1-dodecoxy-2-fluoro-4-(4-propylcyclohexyl)benzene.

Molecular Properties

Compound Name1-dodecoxy-2-fluoro-4-(4-propylcyclohexyl)benzene
PubChem CID57028175
Molecular FormulaC27H45FO
Molecular Weight404.65 g/mol
Exact Mass404.35
IUPAC Name1-dodecoxy-2-fluoro-4-(4-propylcyclohexyl)benzene
SMILESCCCCCCCCCCCCOc1ccc(C2CCC(CCC)CC2)cc1F
InChIInChI=1S/C27H45FO/c1-3-5-6-7-8-9-10-11-12-13-21-29-27-20-19-25(22-26(27)28)24-17-15-23(14-4-2)16-18-24/h19-20,22-24H,3-18,21H2,1-2H3
InChIKeyLDXXBYMORZPAAC-UHFFFAOYSA-N
XLogP9.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.65
LogP ≤ 59.20
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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Related Compounds

4-(4-ethylcyclohexyl)-2-fluoro-1-octoxybenzene
CID 57265159
1-butoxy-4-(4-butylcyclohexyl)-2-fluorobenzene
CID 57074379
2-fluoro-1-(fluoromethoxy)-4-(4-propylcyclohexyl)benzene
CID 70841823
2,3-difluoro-1-[2-[4-(3-fluoro-4-hexoxyphenyl)cyclohexyl]ethyl]-4-methylbenzene
CID 58141552
2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-pentoxybenzene
CID 67729736
2,3-difluoro-1-[2-fluoro-4-(4-octylcyclohexyl)phenyl]-4-nonoxybenzene
CID 59874121
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-heptoxybenzene
CID 67737369
1-butoxy-2-fluoro-4-[4-[4-[4-(4-methylidenecyclohexyl)cyclohexyl]butyl]cyclohexyl]benzene
CID 59498940
2-fluoro-1-propoxy-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
CID 67864505
2,3-difluoro-1-pentoxy-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 134358507
2-heptoxy-6-(4-propylcyclohexyl)naphthalene
CID 20500463
1-butoxy-2-methyl-4-(4-nonylcyclohexyl)benzene
CID 18646819

Frequently Asked Questions

What is the IUPAC name of 1-dodecoxy-2-fluoro-4-(4-propylcyclohexyl)benzene?
The IUPAC name of 1-dodecoxy-2-fluoro-4-(4-propylcyclohexyl)benzene (CID 57028175) is 1-dodecoxy-2-fluoro-4-(4-propylcyclohexyl)benzene.
What is the SMILES notation for 1-dodecoxy-2-fluoro-4-(4-propylcyclohexyl)benzene?
The canonical SMILES for 1-dodecoxy-2-fluoro-4-(4-propylcyclohexyl)benzene is CCCCCCCCCCCCOc1ccc(C2CCC(CCC)CC2)cc1F.
What is the InChIKey of 1-dodecoxy-2-fluoro-4-(4-propylcyclohexyl)benzene?
The InChIKey is LDXXBYMORZPAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45FO/c1-3-5-6-7-8-9-10-11-12-13-21-29-27-20-19-25(22-26(27)28)24-17-15-23(14-4-2)16-18-24/h19-20,22-24H,3-18,21H2,1-2H3.
What are the key properties of 1-dodecoxy-2-fluoro-4-(4-propylcyclohexyl)benzene?
1-dodecoxy-2-fluoro-4-(4-propylcyclohexyl)benzene has a molecular weight of 404.65 g/mol, XLogP of 9.20, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecoxy-2-fluoro-4-(4-propylcyclohexyl)benzene is sourced from PubChem (CID 57028175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).