2-(chloromethyl)-1-(3-fluoropropoxy)-4-methoxybenzene

C11H14ClFO2 — CID 81113741

IUPAC2-(chloromethyl)-1-(3-fluoropropoxy)-4-methoxybenzene
SMILESCOc1ccc(OCCCF)c(CCl)c1
InChIInChI=1S/C11H14ClFO2/c1-14-10-3-4-11(9(7-10)8-12)15-6-2-5-13/h3-4,7H,2,5-6,8H2,1H3
InChIKeyYNTMEPHNFVVKCR-UHFFFAOYSA-N
MW232.68 g/mol
LogP3.17
Rot. Bonds6

About 2-(chloromethyl)-1-(3-fluoropropoxy)-4-methoxybenzene

2-(chloromethyl)-1-(3-fluoropropoxy)-4-methoxybenzene (PubChem CID 81113741) has the molecular formula C11H14ClFO2 and a molecular weight of 232.68 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(3-fluoropropoxy)-4-methoxybenzene.

Molecular Properties

Compound Name2-(chloromethyl)-1-(3-fluoropropoxy)-4-methoxybenzene
PubChem CID81113741
Molecular FormulaC11H14ClFO2
Molecular Weight232.68 g/mol
Exact Mass232.07
IUPAC Name2-(chloromethyl)-1-(3-fluoropropoxy)-4-methoxybenzene
SMILESCOc1ccc(OCCCF)c(CCl)c1
InChIInChI=1S/C11H14ClFO2/c1-14-10-3-4-11(9(7-10)8-12)15-6-2-5-13/h3-4,7H,2,5-6,8H2,1H3
InChIKeyYNTMEPHNFVVKCR-UHFFFAOYSA-N
XLogP3.17
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.68
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

N-[[2-(3-fluoropropoxy)-5-methoxyphenyl]methyl]propan-2-amine
CID 81106019
N-[[2-(3-fluoropropoxy)-5-methoxyphenyl]methyl]cyclopropanamine
CID 81106162
2-(chloromethyl)-1-(2-cyclopentylethoxy)-4-methoxybenzene
CID 114191425
2-(chloromethyl)-4-methoxy-1-[(4-methoxyphenyl)methoxy]benzene
CID 43268081
5-[2-[2-(chloromethyl)-4-methoxyphenoxy]ethyl]-1-methylpyrazole
CID 103003740
2-(3-fluoropropyl)-1,4-dimethoxybenzene
CID 83938230
2-(chloromethyl)-1-[(3,4-difluorophenyl)methoxy]-4-methoxybenzene
CID 82919668
2-(chloromethyl)-1-[(2-chlorophenyl)methoxy]-4-methoxybenzene
CID 43268073
[5-methoxy-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]methanamine
CID 61490995
2-[5-methoxy-2-(3-methoxypropoxy)phenyl]ethanamine
CID 54935989
1-(chloromethyl)-2-decoxy-4-methoxybenzene
CID 63534859
N-[[2-(3-fluoropropoxy)-4-methoxyphenyl]methyl]ethanamine
CID 81107388

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-(3-fluoropropoxy)-4-methoxybenzene?
The IUPAC name of 2-(chloromethyl)-1-(3-fluoropropoxy)-4-methoxybenzene (CID 81113741) is 2-(chloromethyl)-1-(3-fluoropropoxy)-4-methoxybenzene.
What is the SMILES notation for 2-(chloromethyl)-1-(3-fluoropropoxy)-4-methoxybenzene?
The canonical SMILES for 2-(chloromethyl)-1-(3-fluoropropoxy)-4-methoxybenzene is COc1ccc(OCCCF)c(CCl)c1.
What is the InChIKey of 2-(chloromethyl)-1-(3-fluoropropoxy)-4-methoxybenzene?
The InChIKey is YNTMEPHNFVVKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClFO2/c1-14-10-3-4-11(9(7-10)8-12)15-6-2-5-13/h3-4,7H,2,5-6,8H2,1H3.
What are the key properties of 2-(chloromethyl)-1-(3-fluoropropoxy)-4-methoxybenzene?
2-(chloromethyl)-1-(3-fluoropropoxy)-4-methoxybenzene has a molecular weight of 232.68 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-(3-fluoropropoxy)-4-methoxybenzene is sourced from PubChem (CID 81113741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).