2-(3-chloro-2-methylpentyl)-1,4-difluorobenzene

C12H15ClF2 — CID 63559937

IUPAC2-(3-chloro-2-methylpentyl)-1,4-difluorobenzene
SMILESCCC(Cl)C(C)Cc1cc(F)ccc1F
InChIInChI=1S/C12H15ClF2/c1-3-11(13)8(2)6-9-7-10(14)4-5-12(9)15/h4-5,7-8,11H,3,6H2,1-2H3
InChIKeyXTOZSKPVPAYGSG-UHFFFAOYSA-N
MW232.70 g/mol
LogP4.16
Rot. Bonds4

About 2-(3-chloro-2-methylpentyl)-1,4-difluorobenzene

2-(3-chloro-2-methylpentyl)-1,4-difluorobenzene (PubChem CID 63559937) has the molecular formula C12H15ClF2 and a molecular weight of 232.70 g/mol. Its IUPAC name is 2-(3-chloro-2-methylpentyl)-1,4-difluorobenzene.

Molecular Properties

Compound Name2-(3-chloro-2-methylpentyl)-1,4-difluorobenzene
PubChem CID63559937
Molecular FormulaC12H15ClF2
Molecular Weight232.70 g/mol
Exact Mass232.08
IUPAC Name2-(3-chloro-2-methylpentyl)-1,4-difluorobenzene
SMILESCCC(Cl)C(C)Cc1cc(F)ccc1F
InChIInChI=1S/C12H15ClF2/c1-3-11(13)8(2)6-9-7-10(14)4-5-12(9)15/h4-5,7-8,11H,3,6H2,1-2H3
InChIKeyXTOZSKPVPAYGSG-UHFFFAOYSA-N
XLogP4.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.70
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromo-2-methylpentyl)-1,4-difluorobenzene
CID 63560139
1-(3-chloro-2-methylpentyl)-4-fluorobenzene
CID 63559740
4-(2,5-difluorophenyl)-N-ethyl-2,3-dimethylbutan-1-amine
CID 81016553
1-(2,5-difluorophenyl)-3-methylhexan-2-ol
CID 63901618
(2S)-3-(2,5-difluorophenyl)-2-methylpropan-1-amine
CID 94460708
3-(2,5-difluorophenyl)-2-methylpropan-1-amine
CID 62505348
2-[(2,5-difluorophenyl)methyl]butanal
CID 83831494
2-ethyl-1,4-difluorobenzene
CID 23202513
2-(1-chloro-2-methylbutyl)-1,4-difluorobenzene
CID 61086565
4-(5-chloro-2-fluorophenyl)-3-methylbutan-2-ol
CID 103049449
[1-(2,5-difluorophenyl)-4-methylhexan-2-yl]hydrazine
CID 105288918
1-butan-2-ylsulfanyl-3-(2,5-difluorophenyl)propan-2-ol
CID 65136744

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylpentyl)-1,4-difluorobenzene?
The IUPAC name of 2-(3-chloro-2-methylpentyl)-1,4-difluorobenzene (CID 63559937) is 2-(3-chloro-2-methylpentyl)-1,4-difluorobenzene.
What is the SMILES notation for 2-(3-chloro-2-methylpentyl)-1,4-difluorobenzene?
The canonical SMILES for 2-(3-chloro-2-methylpentyl)-1,4-difluorobenzene is CCC(Cl)C(C)Cc1cc(F)ccc1F.
What is the InChIKey of 2-(3-chloro-2-methylpentyl)-1,4-difluorobenzene?
The InChIKey is XTOZSKPVPAYGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF2/c1-3-11(13)8(2)6-9-7-10(14)4-5-12(9)15/h4-5,7-8,11H,3,6H2,1-2H3.
What are the key properties of 2-(3-chloro-2-methylpentyl)-1,4-difluorobenzene?
2-(3-chloro-2-methylpentyl)-1,4-difluorobenzene has a molecular weight of 232.70 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylpentyl)-1,4-difluorobenzene is sourced from PubChem (CID 63559937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).