1-(3-chloropropoxymethyl)-4,5-difluoro-2-methoxybenzene

C11H13ClF2O2 — CID 18755417

IUPAC1-(3-chloropropoxymethyl)-4,5-difluoro-2-methoxybenzene
SMILESCOc1cc(F)c(F)cc1COCCCCl
InChIInChI=1S/C11H13ClF2O2/c1-15-11-6-10(14)9(13)5-8(11)7-16-4-2-3-12/h5-6H,2-4,7H2,1H3
InChIKeyMLLHYHSQHIULDN-UHFFFAOYSA-N
MW250.67 g/mol
LogP3.12
Rot. Bonds6

About 1-(3-chloropropoxymethyl)-4,5-difluoro-2-methoxybenzene

1-(3-chloropropoxymethyl)-4,5-difluoro-2-methoxybenzene (PubChem CID 18755417) has the molecular formula C11H13ClF2O2 and a molecular weight of 250.67 g/mol. Its IUPAC name is 1-(3-chloropropoxymethyl)-4,5-difluoro-2-methoxybenzene.

Molecular Properties

Compound Name1-(3-chloropropoxymethyl)-4,5-difluoro-2-methoxybenzene
PubChem CID18755417
Molecular FormulaC11H13ClF2O2
Molecular Weight250.67 g/mol
Exact Mass250.06
IUPAC Name1-(3-chloropropoxymethyl)-4,5-difluoro-2-methoxybenzene
SMILESCOc1cc(F)c(F)cc1COCCCCl
InChIInChI=1S/C11H13ClF2O2/c1-15-11-6-10(14)9(13)5-8(11)7-16-4-2-3-12/h5-6H,2-4,7H2,1H3
InChIKeyMLLHYHSQHIULDN-UHFFFAOYSA-N
XLogP3.12
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.67
LogP ≤ 53.12
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

1,4-bis(chloromethyl)-2-methoxy-5-(4-methylpentoxy)benzene
CID 134896794
1,2-difluoro-4,5-dimethoxybenzene
CID 853175
1-(3-fluoropropoxymethyl)-2-methoxy-4-methylbenzene
CID 129159906
1-(3-chloropropyl)-2,5-dimethoxy-4-methylbenzene
CID 116926660
N-[[2-fluoro-4-methoxy-5-(methoxymethyl)phenyl]methyl]hydroxylamine
CID 117306502
1-(2-chloroethyl)-2,4,5-trimethoxybenzene
CID 64867522
3-[(5-chloro-2-methoxyphenyl)methoxy]-N-propan-2-ylpropan-1-amine
CID 55065296
2-(4-fluoro-3,6-dimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)ethanamine
CID 71493307
3-(hexoxymethyl)-4-methoxyaniline
CID 43134692
1-fluoro-5-methoxy-4-nitro-2-(propoxymethyl)benzene
CID 155692114
2,4-dimethoxy-1-(non-8-enoxymethyl)benzene
CID 155664425
2-[2-fluoro-4-methoxy-5-(methoxymethyl)phenyl]acetic acid
CID 117328325

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropoxymethyl)-4,5-difluoro-2-methoxybenzene?
The IUPAC name of 1-(3-chloropropoxymethyl)-4,5-difluoro-2-methoxybenzene (CID 18755417) is 1-(3-chloropropoxymethyl)-4,5-difluoro-2-methoxybenzene.
What is the SMILES notation for 1-(3-chloropropoxymethyl)-4,5-difluoro-2-methoxybenzene?
The canonical SMILES for 1-(3-chloropropoxymethyl)-4,5-difluoro-2-methoxybenzene is COc1cc(F)c(F)cc1COCCCCl.
What is the InChIKey of 1-(3-chloropropoxymethyl)-4,5-difluoro-2-methoxybenzene?
The InChIKey is MLLHYHSQHIULDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF2O2/c1-15-11-6-10(14)9(13)5-8(11)7-16-4-2-3-12/h5-6H,2-4,7H2,1H3.
What are the key properties of 1-(3-chloropropoxymethyl)-4,5-difluoro-2-methoxybenzene?
1-(3-chloropropoxymethyl)-4,5-difluoro-2-methoxybenzene has a molecular weight of 250.67 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropoxymethyl)-4,5-difluoro-2-methoxybenzene is sourced from PubChem (CID 18755417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).