2-(chloromethyl)-4-fluoro-1-pentan-3-yloxybenzene

C12H16ClFO — CID 107698824

IUPAC2-(chloromethyl)-4-fluoro-1-pentan-3-yloxybenzene
SMILESCCC(CC)Oc1ccc(F)cc1CCl
InChIInChI=1S/C12H16ClFO/c1-3-11(4-2)15-12-6-5-10(14)7-9(12)8-13/h5-7,11H,3-4,8H2,1-2H3
InChIKeyNOEBZNOSLYAYHB-UHFFFAOYSA-N
MW230.71 g/mol
LogP4.13
Rot. Bonds5

About 2-(chloromethyl)-4-fluoro-1-pentan-3-yloxybenzene

2-(chloromethyl)-4-fluoro-1-pentan-3-yloxybenzene (PubChem CID 107698824) has the molecular formula C12H16ClFO and a molecular weight of 230.71 g/mol. Its IUPAC name is 2-(chloromethyl)-4-fluoro-1-pentan-3-yloxybenzene.

Molecular Properties

Compound Name2-(chloromethyl)-4-fluoro-1-pentan-3-yloxybenzene
PubChem CID107698824
Molecular FormulaC12H16ClFO
Molecular Weight230.71 g/mol
Exact Mass230.09
IUPAC Name2-(chloromethyl)-4-fluoro-1-pentan-3-yloxybenzene
SMILESCCC(CC)Oc1ccc(F)cc1CCl
InChIInChI=1S/C12H16ClFO/c1-3-11(4-2)15-12-6-5-10(14)7-9(12)8-13/h5-7,11H,3-4,8H2,1-2H3
InChIKeyNOEBZNOSLYAYHB-UHFFFAOYSA-N
XLogP4.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.71
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3-(5-fluoro-2-pentan-3-yloxyanilino)propan-2-ol
CID 168638738
2-(chloromethyl)-4-fluoro-1-(5-fluoro-2-methylphenoxy)benzene
CID 102989965
2-(chloromethyl)-4-fluoro-1-(2-methylsulfanylphenoxy)benzene
CID 55246542
2-(3-chloropentyl)-4-fluoro-1-methoxybenzene
CID 82782154
1-[4-fluoro-2-(hydroxymethyl)phenoxy]butan-2-ol
CID 107698659
1-[[2-(chloromethyl)-4-fluorophenoxy]methyl]-3,5-difluorobenzene
CID 107698765
5-[2-(chloromethyl)-4-fluorophenoxy]pentanenitrile
CID 107698739
1-(chloromethyl)-4-pentan-3-yloxybenzene
CID 54051515
1-[2-(difluoromethoxy)-5-fluorophenyl]propan-2-one
CID 118813115
3-[4-fluoro-2-(hydroxymethyl)phenoxy]butan-2-ol
CID 107698582
1-(chloromethyl)-4-fluoro-2-(trifluoromethoxy)benzene
CID 130937502
3-(2-bromo-4-fluorophenoxy)pentanethioamide
CID 43368657

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4-fluoro-1-pentan-3-yloxybenzene?
The IUPAC name of 2-(chloromethyl)-4-fluoro-1-pentan-3-yloxybenzene (CID 107698824) is 2-(chloromethyl)-4-fluoro-1-pentan-3-yloxybenzene.
What is the SMILES notation for 2-(chloromethyl)-4-fluoro-1-pentan-3-yloxybenzene?
The canonical SMILES for 2-(chloromethyl)-4-fluoro-1-pentan-3-yloxybenzene is CCC(CC)Oc1ccc(F)cc1CCl.
What is the InChIKey of 2-(chloromethyl)-4-fluoro-1-pentan-3-yloxybenzene?
The InChIKey is NOEBZNOSLYAYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFO/c1-3-11(4-2)15-12-6-5-10(14)7-9(12)8-13/h5-7,11H,3-4,8H2,1-2H3.
What are the key properties of 2-(chloromethyl)-4-fluoro-1-pentan-3-yloxybenzene?
2-(chloromethyl)-4-fluoro-1-pentan-3-yloxybenzene has a molecular weight of 230.71 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-fluoro-1-pentan-3-yloxybenzene is sourced from PubChem (CID 107698824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).