1-fluoro-2-(3-methylbutoxymethyl)benzene

C12H17FO — CID 91704397

IUPAC1-fluoro-2-(3-methylbutoxymethyl)benzene
SMILESCC(C)CCOCc1ccccc1F
InChIInChI=1S/C12H17FO/c1-10(2)7-8-14-9-11-5-3-4-6-12(11)13/h3-6,10H,7-9H2,1-2H3
InChIKeyPWSWKKMVRPAZOI-UHFFFAOYSA-N
MW196.27 g/mol
LogP3.39
Rot. Bonds5

About 1-fluoro-2-(3-methylbutoxymethyl)benzene

1-fluoro-2-(3-methylbutoxymethyl)benzene (PubChem CID 91704397) has the molecular formula C12H17FO and a molecular weight of 196.27 g/mol. Its IUPAC name is 1-fluoro-2-(3-methylbutoxymethyl)benzene.

Molecular Properties

Compound Name1-fluoro-2-(3-methylbutoxymethyl)benzene
PubChem CID91704397
Molecular FormulaC12H17FO
Molecular Weight196.27 g/mol
Exact Mass196.13
IUPAC Name1-fluoro-2-(3-methylbutoxymethyl)benzene
SMILESCC(C)CCOCc1ccccc1F
InChIInChI=1S/C12H17FO/c1-10(2)7-8-14-9-11-5-3-4-6-12(11)13/h3-6,10H,7-9H2,1-2H3
InChIKeyPWSWKKMVRPAZOI-UHFFFAOYSA-N
XLogP3.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-methylbutoxymethyl)-2-(trifluoromethyl)benzene
CID 91723334
1-fluoro-2-[(2-fluorophenyl)methoxymethyl]benzene
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1-methoxy-2-(3-methylbutoxymethyl)benzene
CID 91710990
2-fluoro-3-(3-methylbutoxymethyl)aniline
CID 107347874
N-ethyl-5-[(2-fluorophenyl)methoxy]pentan-2-amine
CID 63935925
1-fluoro-2-(2-methylbutoxymethyl)benzene
CID 91704394
3-[(2-fluorophenyl)methoxy]propan-1-ol
CID 23325115
N-[2-[(2-fluorophenyl)methoxy]ethyl]pentan-3-amine
CID 63937396
2-(3-methylbutoxymethyl)benzenecarbothioamide
CID 24709954
1-fluoro-2-(methoxymethoxymethyl)benzene
CID 10920940
1,2,4-trifluoro-3-(3-methylbutoxymethyl)benzene
CID 91718972
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111362701

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-(3-methylbutoxymethyl)benzene?
The IUPAC name of 1-fluoro-2-(3-methylbutoxymethyl)benzene (CID 91704397) is 1-fluoro-2-(3-methylbutoxymethyl)benzene.
What is the SMILES notation for 1-fluoro-2-(3-methylbutoxymethyl)benzene?
The canonical SMILES for 1-fluoro-2-(3-methylbutoxymethyl)benzene is CC(C)CCOCc1ccccc1F.
What is the InChIKey of 1-fluoro-2-(3-methylbutoxymethyl)benzene?
The InChIKey is PWSWKKMVRPAZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FO/c1-10(2)7-8-14-9-11-5-3-4-6-12(11)13/h3-6,10H,7-9H2,1-2H3.
What are the key properties of 1-fluoro-2-(3-methylbutoxymethyl)benzene?
1-fluoro-2-(3-methylbutoxymethyl)benzene has a molecular weight of 196.27 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-(3-methylbutoxymethyl)benzene is sourced from PubChem (CID 91704397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).