1-[[1-(chloromethyl)cyclopropyl]methyl]-2-fluoro-3-methoxybenzene

C12H14ClFO — CID 104795473

IUPAC1-[[1-(chloromethyl)cyclopropyl]methyl]-2-fluoro-3-methoxybenzene
SMILESCOc1cccc(CC2(CCl)CC2)c1F
InChIInChI=1S/C12H14ClFO/c1-15-10-4-2-3-9(11(10)14)7-12(8-13)5-6-12/h2-4H,5-8H2,1H3
InChIKeyFVHWUEKGGHMLBT-UHFFFAOYSA-N
MW228.69 g/mol
LogP3.40
Rot. Bonds4

About 1-[[1-(chloromethyl)cyclopropyl]methyl]-2-fluoro-3-methoxybenzene

1-[[1-(chloromethyl)cyclopropyl]methyl]-2-fluoro-3-methoxybenzene (PubChem CID 104795473) has the molecular formula C12H14ClFO and a molecular weight of 228.69 g/mol. Its IUPAC name is 1-[[1-(chloromethyl)cyclopropyl]methyl]-2-fluoro-3-methoxybenzene.

Molecular Properties

Compound Name1-[[1-(chloromethyl)cyclopropyl]methyl]-2-fluoro-3-methoxybenzene
PubChem CID104795473
Molecular FormulaC12H14ClFO
Molecular Weight228.69 g/mol
Exact Mass228.07
IUPAC Name1-[[1-(chloromethyl)cyclopropyl]methyl]-2-fluoro-3-methoxybenzene
SMILESCOc1cccc(CC2(CCl)CC2)c1F
InChIInChI=1S/C12H14ClFO/c1-15-10-4-2-3-9(11(10)14)7-12(8-13)5-6-12/h2-4H,5-8H2,1H3
InChIKeyFVHWUEKGGHMLBT-UHFFFAOYSA-N
XLogP3.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.69
LogP ≤ 53.40
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-[1-[(2-fluoro-3-methoxyphenyl)methyl]cyclopropyl]-N-methylmethanamine
CID 104794707
N-[[1-[(2-fluoro-3-methoxyphenyl)methyl]cyclopropyl]methyl]ethanamine
CID 113453870
3-ethyl-3-[(2-fluoro-3-methoxyphenyl)methyl]azetidine
CID 104795594
[4-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]methanol
CID 104795426
N-[[1-[(2-fluoro-3-methoxyphenyl)methyl]cyclopentyl]methyl]ethanamine
CID 104794650
4-ethyl-1-[(2-fluoro-3-methoxyphenyl)methyl]cyclohexan-1-ol
CID 104792990
1-[3-[(2-fluoro-3-methoxyphenyl)methyl]-3-bicyclo[3.1.0]hexanyl]-N-methylmethanamine
CID 104794738
4-chloro-2-[[1-(chloromethyl)cyclopropyl]methyl]-1-methoxybenzene
CID 66034885
3-ethyl-1-[(2-fluoro-3-methoxyphenyl)methyl]cyclopentan-1-ol
CID 113453697
2-fluoro-1-methoxy-3-(methoxymethyl)benzene
CID 70661160
N-chloro-1-(2-fluoro-3-methoxyphenyl)methanamine
CID 89169985
4-ethyl-1-[(2-fluoro-3-methoxyphenyl)methyl]cycloheptan-1-ol
CID 104793164

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(chloromethyl)cyclopropyl]methyl]-2-fluoro-3-methoxybenzene?
The IUPAC name of 1-[[1-(chloromethyl)cyclopropyl]methyl]-2-fluoro-3-methoxybenzene (CID 104795473) is 1-[[1-(chloromethyl)cyclopropyl]methyl]-2-fluoro-3-methoxybenzene.
What is the SMILES notation for 1-[[1-(chloromethyl)cyclopropyl]methyl]-2-fluoro-3-methoxybenzene?
The canonical SMILES for 1-[[1-(chloromethyl)cyclopropyl]methyl]-2-fluoro-3-methoxybenzene is COc1cccc(CC2(CCl)CC2)c1F.
What is the InChIKey of 1-[[1-(chloromethyl)cyclopropyl]methyl]-2-fluoro-3-methoxybenzene?
The InChIKey is FVHWUEKGGHMLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO/c1-15-10-4-2-3-9(11(10)14)7-12(8-13)5-6-12/h2-4H,5-8H2,1H3.
What are the key properties of 1-[[1-(chloromethyl)cyclopropyl]methyl]-2-fluoro-3-methoxybenzene?
1-[[1-(chloromethyl)cyclopropyl]methyl]-2-fluoro-3-methoxybenzene has a molecular weight of 228.69 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(chloromethyl)cyclopropyl]methyl]-2-fluoro-3-methoxybenzene is sourced from PubChem (CID 104795473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).