2-fluoro-3-(3-methylbutoxymethyl)aniline

C12H18FNO — CID 107347874

IUPAC2-fluoro-3-(3-methylbutoxymethyl)aniline
SMILESCC(C)CCOCc1cccc(N)c1F
InChIInChI=1S/C12H18FNO/c1-9(2)6-7-15-8-10-4-3-5-11(14)12(10)13/h3-5,9H,6-8,14H2,1-2H3
InChIKeyKQMJMBZTXIHAIN-UHFFFAOYSA-N
MW211.28 g/mol
LogP2.97
Rot. Bonds5

About 2-fluoro-3-(3-methylbutoxymethyl)aniline

2-fluoro-3-(3-methylbutoxymethyl)aniline (PubChem CID 107347874) has the molecular formula C12H18FNO and a molecular weight of 211.28 g/mol. Its IUPAC name is 2-fluoro-3-(3-methylbutoxymethyl)aniline.

Molecular Properties

Compound Name2-fluoro-3-(3-methylbutoxymethyl)aniline
PubChem CID107347874
Molecular FormulaC12H18FNO
Molecular Weight211.28 g/mol
Exact Mass211.14
IUPAC Name2-fluoro-3-(3-methylbutoxymethyl)aniline
SMILESCC(C)CCOCc1cccc(N)c1F
InChIInChI=1S/C12H18FNO/c1-9(2)6-7-15-8-10-4-3-5-11(14)12(10)13/h3-5,9H,6-8,14H2,1-2H3
InChIKeyKQMJMBZTXIHAIN-UHFFFAOYSA-N
XLogP2.97
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.28
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-3-(4-methylpentoxymethyl)aniline
CID 107347911
2-fluoro-3-(propan-2-yloxymethyl)aniline
CID 107347884
1-fluoro-2-(3-methylbutoxymethyl)benzene
CID 91704397
3-[[bis(3-methylbutyl)amino]methyl]-2-fluoroaniline
CID 107869377
1-(3-methylbutoxymethyl)-2-(trifluoromethyl)benzene
CID 91723334
1-methoxy-2-(3-methylbutoxymethyl)benzene
CID 91710990
2-(3-methylbutoxymethyl)benzenecarbothioamide
CID 24709954
2-fluoro-3-(thiophen-2-ylmethoxymethyl)aniline
CID 107347955
[4-fluoro-2-(3-methylbutoxymethyl)phenyl]methanamine
CID 64764838
1,2,4-trifluoro-3-(3-methylbutoxymethyl)benzene
CID 91718972
3-[(3-bromophenyl)methoxymethyl]-2-fluoroaniline
CID 107348000
2-[(2,3-difluorophenyl)methoxy]ethanamine
CID 62343610

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-(3-methylbutoxymethyl)aniline?
The IUPAC name of 2-fluoro-3-(3-methylbutoxymethyl)aniline (CID 107347874) is 2-fluoro-3-(3-methylbutoxymethyl)aniline.
What is the SMILES notation for 2-fluoro-3-(3-methylbutoxymethyl)aniline?
The canonical SMILES for 2-fluoro-3-(3-methylbutoxymethyl)aniline is CC(C)CCOCc1cccc(N)c1F.
What is the InChIKey of 2-fluoro-3-(3-methylbutoxymethyl)aniline?
The InChIKey is KQMJMBZTXIHAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO/c1-9(2)6-7-15-8-10-4-3-5-11(14)12(10)13/h3-5,9H,6-8,14H2,1-2H3.
What are the key properties of 2-fluoro-3-(3-methylbutoxymethyl)aniline?
2-fluoro-3-(3-methylbutoxymethyl)aniline has a molecular weight of 211.28 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(3-methylbutoxymethyl)aniline is sourced from PubChem (CID 107347874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).