4-(chloromethyl)-1-(2-ethylbutoxy)-2-fluorobenzene

C13H18ClFO — CID 107691391

IUPAC4-(chloromethyl)-1-(2-ethylbutoxy)-2-fluorobenzene
SMILESCCC(CC)COc1ccc(CCl)cc1F
InChIInChI=1S/C13H18ClFO/c1-3-10(4-2)9-16-13-6-5-11(8-14)7-12(13)15/h5-7,10H,3-4,8-9H2,1-2H3
InChIKeyNYRIARXKWCCUTJ-UHFFFAOYSA-N
MW244.74 g/mol
LogP4.38
Rot. Bonds6

About 4-(chloromethyl)-1-(2-ethylbutoxy)-2-fluorobenzene

4-(chloromethyl)-1-(2-ethylbutoxy)-2-fluorobenzene (PubChem CID 107691391) has the molecular formula C13H18ClFO and a molecular weight of 244.74 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(2-ethylbutoxy)-2-fluorobenzene.

Molecular Properties

Compound Name4-(chloromethyl)-1-(2-ethylbutoxy)-2-fluorobenzene
PubChem CID107691391
Molecular FormulaC13H18ClFO
Molecular Weight244.74 g/mol
Exact Mass244.10
IUPAC Name4-(chloromethyl)-1-(2-ethylbutoxy)-2-fluorobenzene
SMILESCCC(CC)COc1ccc(CCl)cc1F
InChIInChI=1S/C13H18ClFO/c1-3-10(4-2)9-16-13-6-5-11(8-14)7-12(13)15/h5-7,10H,3-4,8-9H2,1-2H3
InChIKeyNYRIARXKWCCUTJ-UHFFFAOYSA-N
XLogP4.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.74
LogP ≤ 54.38
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

4-(chloromethyl)-2-fluoro-1-(2-methylpentoxy)benzene
CID 107691330
N-[[4-(2-ethylbutoxy)-3-fluorophenyl]methyl]cyclopropanamine
CID 107688315
1-(chloromethyl)-4-(2-ethylbutoxy)benzene
CID 82928128
4-(chloromethyl)-1-(3-ethoxypropoxy)-2-fluorobenzene
CID 107691448
2-chloro-4-(chloromethyl)-1-(2-ethylhexoxy)benzene
CID 55224763
2-[4-(chloromethyl)-2-fluorophenoxy]butanenitrile
CID 107691257
4-(chloromethyl)-2-fluoro-1-[(2-methylphenyl)methoxy]benzene
CID 107691185
5-(chloromethyl)-2-(2-ethylhexoxy)-1,3-difluorobenzene
CID 79887959
4-(chloromethyl)-2-fluoro-1-[(3-fluorophenyl)methoxy]benzene
CID 107691116
4-(chloromethyl)-1-(cyclopentylmethoxy)-2-fluorobenzene
CID 107691255
4-(chloromethyl)-2-fluoro-1-(2,2,2-trifluoroethoxymethoxy)benzene
CID 107691406
4-(chloromethyl)-2-fluoro-1-[(3-methoxyphenyl)methoxy]benzene
CID 28946582

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-(2-ethylbutoxy)-2-fluorobenzene?
The IUPAC name of 4-(chloromethyl)-1-(2-ethylbutoxy)-2-fluorobenzene (CID 107691391) is 4-(chloromethyl)-1-(2-ethylbutoxy)-2-fluorobenzene.
What is the SMILES notation for 4-(chloromethyl)-1-(2-ethylbutoxy)-2-fluorobenzene?
The canonical SMILES for 4-(chloromethyl)-1-(2-ethylbutoxy)-2-fluorobenzene is CCC(CC)COc1ccc(CCl)cc1F.
What is the InChIKey of 4-(chloromethyl)-1-(2-ethylbutoxy)-2-fluorobenzene?
The InChIKey is NYRIARXKWCCUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFO/c1-3-10(4-2)9-16-13-6-5-11(8-14)7-12(13)15/h5-7,10H,3-4,8-9H2,1-2H3.
What are the key properties of 4-(chloromethyl)-1-(2-ethylbutoxy)-2-fluorobenzene?
4-(chloromethyl)-1-(2-ethylbutoxy)-2-fluorobenzene has a molecular weight of 244.74 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(2-ethylbutoxy)-2-fluorobenzene is sourced from PubChem (CID 107691391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).