4-(chloromethyl)-2-fluoro-1-(2-methylpentoxy)benzene

C13H18ClFO — CID 107691330

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

About 4-(chloromethyl)-2-fluoro-1-(2-methylpentoxy)benzene

4-(chloromethyl)-2-fluoro-1-(2-methylpentoxy)benzene (PubChem CID 107691330) has the molecular formula C13H18ClFO and a molecular weight of 244.74 g/mol. Its IUPAC name is 4-(chloromethyl)-2-fluoro-1-(2-methylpentoxy)benzene.

Molecular Properties

Compound Name4-(chloromethyl)-2-fluoro-1-(2-methylpentoxy)benzene
PubChem CID107691330
Molecular FormulaC13H18ClFO
Molecular Weight244.74 g/mol
Exact Mass244.10
IUPAC Name4-(chloromethyl)-2-fluoro-1-(2-methylpentoxy)benzene
SMILESCCCC(C)COc1ccc(CCl)cc1F
InChIInChI=1S/C13H18ClFO/c1-3-4-10(2)9-16-13-6-5-11(8-14)7-12(13)15/h5-7,10H,3-4,8-9H2,1-2H3
InChIKeyDXWDTHGQDUCUOU-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

N-[[3-fluoro-4-(2-methylpentoxy)phenyl]methyl]propan-1-amine
CID 107687215
4-(chloromethyl)-1-(2-ethylbutoxy)-2-fluorobenzene
CID 107691391
N-[[3-fluoro-4-(2-methylpentoxy)phenyl]methyl]cyclopropanamine
CID 107688044
N-[[3-fluoro-4-(2-methylpentoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 107688798
3-fluoro-4-(2-methylpentoxy)benzenesulfonyl chloride
CID 78987373
2-fluoro-1-methoxy-4-[(2R)-2-methylpentyl]benzene
CID 59468307
4-(chloromethyl)-1-(3-ethoxypropoxy)-2-fluorobenzene
CID 107691448
[3-methoxy-4-(2-methylpentoxy)phenyl]methanol
CID 55055291
(1S)-1-[5-chloro-2-(2-methylpentoxy)phenyl]ethanol
CID 78931429
2-bromo-1-fluoro-4-(2-methylpentoxy)benzene
CID 83233407
N-[[3-chloro-4-(2-methylpentoxy)phenyl]methyl]propan-1-amine
CID 55193837
1-[4-fluoro-2-(2-methylpentoxy)phenyl]-N-methylethanamine
CID 55147255

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-fluoro-1-(2-methylpentoxy)benzene?
The IUPAC name of 4-(chloromethyl)-2-fluoro-1-(2-methylpentoxy)benzene (CID 107691330) is 4-(chloromethyl)-2-fluoro-1-(2-methylpentoxy)benzene.
What is the SMILES notation for 4-(chloromethyl)-2-fluoro-1-(2-methylpentoxy)benzene?
The canonical SMILES for 4-(chloromethyl)-2-fluoro-1-(2-methylpentoxy)benzene is CCCC(C)COc1ccc(CCl)cc1F.
What is the InChIKey of 4-(chloromethyl)-2-fluoro-1-(2-methylpentoxy)benzene?
The InChIKey is DXWDTHGQDUCUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFO/c1-3-4-10(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)-2-fluoro-1-(2-methylpentoxy)benzene?
4-(chloromethyl)-2-fluoro-1-(2-methylpentoxy)benzene 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)-2-fluoro-1-(2-methylpentoxy)benzene is sourced from PubChem (CID 107691330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).