1-chloro-4-fluoro-2-octoxybenzene

C14H20ClFO — CID 114264358

IUPAC1-chloro-4-fluoro-2-octoxybenzene
SMILESCCCCCCCCOc1cc(F)ccc1Cl
InChIInChI=1S/C14H20ClFO/c1-2-3-4-5-6-7-10-17-14-11-12(16)8-9-13(14)15/h8-9,11H,2-7,10H2,1H3
InChIKeyAECSYFGMEVAZRW-UHFFFAOYSA-N
MW258.76 g/mol
LogP5.22
Rot. Bonds8

About 1-chloro-4-fluoro-2-octoxybenzene

1-chloro-4-fluoro-2-octoxybenzene (PubChem CID 114264358) has the molecular formula C14H20ClFO and a molecular weight of 258.76 g/mol. Its IUPAC name is 1-chloro-4-fluoro-2-octoxybenzene.

Molecular Properties

Compound Name1-chloro-4-fluoro-2-octoxybenzene
PubChem CID114264358
Molecular FormulaC14H20ClFO
Molecular Weight258.76 g/mol
Exact Mass258.12
IUPAC Name1-chloro-4-fluoro-2-octoxybenzene
SMILESCCCCCCCCOc1cc(F)ccc1Cl
InChIInChI=1S/C14H20ClFO/c1-2-3-4-5-6-7-10-17-14-11-12(16)8-9-13(14)15/h8-9,11H,2-7,10H2,1H3
InChIKeyAECSYFGMEVAZRW-UHFFFAOYSA-N
XLogP5.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.76
LogP ≤ 55.22
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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Related Compounds

1,4-difluoro-2-hexoxybenzene
CID 23437312
1-chloro-2-ethoxy-4-fluorobenzene
CID 2773702
4-fluoro-2-octoxyaniline
CID 43128998
1,2,4-trichloro-5-undecoxybenzene
CID 518118
2-(2-chloro-5-fluorophenoxy)-N-methylethanamine;hydrochloride
CID 146675459
(1R)-1-(2-decoxy-4-fluorophenyl)ethanamine
CID 63486431
(5-fluoro-2-hexoxyphenyl)methanol
CID 91657337
trifluoro-(5-fluoro-2-hexoxyphenyl)boranuide
CID 63703027
1,2,3-trichloro-4-octoxybenzene
CID 23191648
(1S)-1-(4-fluoro-2-pentoxyphenyl)ethanol
CID 78932382
1-(4-fluoro-2-nonoxyphenyl)-N-methylethanamine
CID 63485682
5-(2-chloro-4-fluorophenoxy)-N-propylpentan-1-amine
CID 62451912

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-fluoro-2-octoxybenzene?
The IUPAC name of 1-chloro-4-fluoro-2-octoxybenzene (CID 114264358) is 1-chloro-4-fluoro-2-octoxybenzene.
What is the SMILES notation for 1-chloro-4-fluoro-2-octoxybenzene?
The canonical SMILES for 1-chloro-4-fluoro-2-octoxybenzene is CCCCCCCCOc1cc(F)ccc1Cl.
What is the InChIKey of 1-chloro-4-fluoro-2-octoxybenzene?
The InChIKey is AECSYFGMEVAZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClFO/c1-2-3-4-5-6-7-10-17-14-11-12(16)8-9-13(14)15/h8-9,11H,2-7,10H2,1H3.
What are the key properties of 1-chloro-4-fluoro-2-octoxybenzene?
1-chloro-4-fluoro-2-octoxybenzene has a molecular weight of 258.76 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-fluoro-2-octoxybenzene is sourced from PubChem (CID 114264358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).