1-[1-chloro-2-(chloromethyl)octan-2-yl]-3-fluorobenzene

C15H21Cl2F — CID 79453317

IUPAC1-[1-chloro-2-(chloromethyl)octan-2-yl]-3-fluorobenzene
SMILESCCCCCCC(CCl)(CCl)c1cccc(F)c1
InChIInChI=1S/C15H21Cl2F/c1-2-3-4-5-9-15(11-16,12-17)13-7-6-8-14(18)10-13/h6-8,10H,2-5,9,11-12H2,1H3
InChIKeyXCZJATAWYWSCSL-UHFFFAOYSA-N
MW291.24 g/mol
LogP5.51
Rot. Bonds8

About 1-[1-chloro-2-(chloromethyl)octan-2-yl]-3-fluorobenzene

1-[1-chloro-2-(chloromethyl)octan-2-yl]-3-fluorobenzene (PubChem CID 79453317) has the molecular formula C15H21Cl2F and a molecular weight of 291.24 g/mol. Its IUPAC name is 1-[1-chloro-2-(chloromethyl)octan-2-yl]-3-fluorobenzene.

Molecular Properties

Compound Name1-[1-chloro-2-(chloromethyl)octan-2-yl]-3-fluorobenzene
PubChem CID79453317
Molecular FormulaC15H21Cl2F
Molecular Weight291.24 g/mol
Exact Mass290.10
IUPAC Name1-[1-chloro-2-(chloromethyl)octan-2-yl]-3-fluorobenzene
SMILESCCCCCCC(CCl)(CCl)c1cccc(F)c1
InChIInChI=1S/C15H21Cl2F/c1-2-3-4-5-9-15(11-16,12-17)13-7-6-8-14(18)10-13/h6-8,10H,2-5,9,11-12H2,1H3
InChIKeyXCZJATAWYWSCSL-UHFFFAOYSA-N
XLogP5.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.24
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 79449979
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1,3-bis(3-ethyldodecan-3-yl)benzene
CID 150177069
3-(chloromethyl)undecan-3-ylbenzene
CID 66033821
1-(2-ethoxyundecan-2-yl)-3-fluorobenzene
CID 158038244
1-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-3-methylbenzene
CID 79453748
1-bromo-4-[1-chloro-2-(chloromethyl)decan-2-yl]benzene
CID 79453166
1-bromo-4-[1-chloro-2-(chloromethyl)nonan-2-yl]benzene
CID 79453845
1-[1-chloro-2-(chloromethyl)heptan-2-yl]-4-methylbenzene
CID 79447900
1-(2-benzyl-1,3-dichloropropan-2-yl)-3-fluorobenzene
CID 79453237
2-[4-chloro-3-(chloromethyl)-3-(3-fluorophenyl)butyl]thiophene
CID 79452893
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CID 79453081

Frequently Asked Questions

What is the IUPAC name of 1-[1-chloro-2-(chloromethyl)octan-2-yl]-3-fluorobenzene?
The IUPAC name of 1-[1-chloro-2-(chloromethyl)octan-2-yl]-3-fluorobenzene (CID 79453317) is 1-[1-chloro-2-(chloromethyl)octan-2-yl]-3-fluorobenzene.
What is the SMILES notation for 1-[1-chloro-2-(chloromethyl)octan-2-yl]-3-fluorobenzene?
The canonical SMILES for 1-[1-chloro-2-(chloromethyl)octan-2-yl]-3-fluorobenzene is CCCCCCC(CCl)(CCl)c1cccc(F)c1.
What is the InChIKey of 1-[1-chloro-2-(chloromethyl)octan-2-yl]-3-fluorobenzene?
The InChIKey is XCZJATAWYWSCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2F/c1-2-3-4-5-9-15(11-16,12-17)13-7-6-8-14(18)10-13/h6-8,10H,2-5,9,11-12H2,1H3.
What are the key properties of 1-[1-chloro-2-(chloromethyl)octan-2-yl]-3-fluorobenzene?
1-[1-chloro-2-(chloromethyl)octan-2-yl]-3-fluorobenzene has a molecular weight of 291.24 g/mol, XLogP of 5.51, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-chloro-2-(chloromethyl)octan-2-yl]-3-fluorobenzene is sourced from PubChem (CID 79453317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).