3-fluoro-2-(3-methoxy-3-methylbutoxy)aniline

C12H18FNO2 — CID 103032548

IUPAC3-fluoro-2-(3-methoxy-3-methylbutoxy)aniline
SMILESCOC(C)(C)CCOc1c(N)cccc1F
InChIInChI=1S/C12H18FNO2/c1-12(2,15-3)7-8-16-11-9(13)5-4-6-10(11)14/h4-6H,7-8,14H2,1-3H3
InChIKeySYQSFMFDFGRIAW-UHFFFAOYSA-N
MW227.28 g/mol
LogP2.60
Rot. Bonds5

About 3-fluoro-2-(3-methoxy-3-methylbutoxy)aniline

3-fluoro-2-(3-methoxy-3-methylbutoxy)aniline (PubChem CID 103032548) has the molecular formula C12H18FNO2 and a molecular weight of 227.28 g/mol. Its IUPAC name is 3-fluoro-2-(3-methoxy-3-methylbutoxy)aniline.

Molecular Properties

Compound Name3-fluoro-2-(3-methoxy-3-methylbutoxy)aniline
PubChem CID103032548
Molecular FormulaC12H18FNO2
Molecular Weight227.28 g/mol
Exact Mass227.13
IUPAC Name3-fluoro-2-(3-methoxy-3-methylbutoxy)aniline
SMILESCOC(C)(C)CCOc1c(N)cccc1F
InChIInChI=1S/C12H18FNO2/c1-12(2,15-3)7-8-16-11-9(13)5-4-6-10(11)14/h4-6H,7-8,14H2,1-3H3
InChIKeySYQSFMFDFGRIAW-UHFFFAOYSA-N
XLogP2.60
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(chloromethyl)-3-fluoro-2-(3-methoxy-3-methylbutoxy)benzene
CID 103034330
1-(bromomethyl)-3-fluoro-2-(3-methoxy-3-methylbutoxy)benzene
CID 103034332
N-[[3-fluoro-2-(3-methoxy-3-methylbutoxy)phenyl]methyl]ethanamine
CID 103032899
3-fluoro-2-hexoxyaniline
CID 104831272
2-chloro-6-(3-methoxy-3-methylbutoxy)aniline
CID 106664854
4-(3-methoxy-3-methylbutoxy)-3,5-dimethylaniline
CID 103032538
5-amino-2-fluoro-4-(3-methoxy-3-methylbutoxy)benzoic acid
CID 106664884
4-(3-methoxy-3-methylbutoxy)pyridin-3-amine
CID 106664857
4-(3-methoxy-3-methylbutoxy)quinazolin-2-amine
CID 106669175
2,6-difluoro-N-(3-methoxy-3-methylbutyl)aniline
CID 102975625
3-fluoro-2-[(2-fluorophenyl)methoxy]aniline
CID 113458208
1-[3-chloro-2-(3-methoxy-3-methylbutoxy)phenyl]butan-2-amine
CID 103036299

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(3-methoxy-3-methylbutoxy)aniline?
The IUPAC name of 3-fluoro-2-(3-methoxy-3-methylbutoxy)aniline (CID 103032548) is 3-fluoro-2-(3-methoxy-3-methylbutoxy)aniline.
What is the SMILES notation for 3-fluoro-2-(3-methoxy-3-methylbutoxy)aniline?
The canonical SMILES for 3-fluoro-2-(3-methoxy-3-methylbutoxy)aniline is COC(C)(C)CCOc1c(N)cccc1F.
What is the InChIKey of 3-fluoro-2-(3-methoxy-3-methylbutoxy)aniline?
The InChIKey is SYQSFMFDFGRIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO2/c1-12(2,15-3)7-8-16-11-9(13)5-4-6-10(11)14/h4-6H,7-8,14H2,1-3H3.
What are the key properties of 3-fluoro-2-(3-methoxy-3-methylbutoxy)aniline?
3-fluoro-2-(3-methoxy-3-methylbutoxy)aniline has a molecular weight of 227.28 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(3-methoxy-3-methylbutoxy)aniline is sourced from PubChem (CID 103032548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).