4-(butan-2-yloxymethyl)-3-fluoroaniline

C11H16FNO — CID 64768893

IUPAC4-(butan-2-yloxymethyl)-3-fluoroaniline
SMILESCCC(C)OCc1ccc(N)cc1F
InChIInChI=1S/C11H16FNO/c1-3-8(2)14-7-9-4-5-10(13)6-11(9)12/h4-6,8H,3,7,13H2,1-2H3
InChIKeyDUXTWVJESHVVPE-UHFFFAOYSA-N
MW197.25 g/mol
LogP2.72
Rot. Bonds4

About 4-(butan-2-yloxymethyl)-3-fluoroaniline

4-(butan-2-yloxymethyl)-3-fluoroaniline (PubChem CID 64768893) has the molecular formula C11H16FNO and a molecular weight of 197.25 g/mol. Its IUPAC name is 4-(butan-2-yloxymethyl)-3-fluoroaniline.

Molecular Properties

Compound Name4-(butan-2-yloxymethyl)-3-fluoroaniline
PubChem CID64768893
Molecular FormulaC11H16FNO
Molecular Weight197.25 g/mol
Exact Mass197.12
IUPAC Name4-(butan-2-yloxymethyl)-3-fluoroaniline
SMILESCCC(C)OCc1ccc(N)cc1F
InChIInChI=1S/C11H16FNO/c1-3-8(2)14-7-9-4-5-10(13)6-11(9)12/h4-6,8H,3,7,13H2,1-2H3
InChIKeyDUXTWVJESHVVPE-UHFFFAOYSA-N
XLogP2.72
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.25
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2S)-butan-2-yl]oxymethyl]-3-methoxyaniline
CID 124681084
(E)-3-[4-(butan-2-yloxymethyl)-3-fluorophenyl]prop-2-enoic acid
CID 109375600
4-[[butan-2-yl(methyl)amino]methyl]-3-fluoroaniline
CID 64768257
3-fluoro-4-[(2-methyl-5-propan-2-ylphenoxy)methyl]aniline
CID 64767730
4-(2,2-dimethylpropyl)-3-fluoroaniline
CID 121316201
1,2-bis(butan-2-yloxymethyl)benzene
CID 21285753
4-bromo-2-fluoro-1-(pentan-2-yloxymethyl)benzene
CID 102983194
carbon dioxide;4-ethyl-3-fluoroaniline
CID 158926193
4-[(2-tert-butylphenoxy)methyl]-3-fluoroaniline
CID 64769075
3-fluoro-4-(3-methoxypropoxymethyl)aniline
CID 64768894
3-fluoro-4-[[methyl(2-propan-2-yloxyethyl)amino]methyl]aniline
CID 81059577
3-methyl-4-(propan-2-yloxymethyl)aniline
CID 117219815

Frequently Asked Questions

What is the IUPAC name of 4-(butan-2-yloxymethyl)-3-fluoroaniline?
The IUPAC name of 4-(butan-2-yloxymethyl)-3-fluoroaniline (CID 64768893) is 4-(butan-2-yloxymethyl)-3-fluoroaniline.
What is the SMILES notation for 4-(butan-2-yloxymethyl)-3-fluoroaniline?
The canonical SMILES for 4-(butan-2-yloxymethyl)-3-fluoroaniline is CCC(C)OCc1ccc(N)cc1F.
What is the InChIKey of 4-(butan-2-yloxymethyl)-3-fluoroaniline?
The InChIKey is DUXTWVJESHVVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FNO/c1-3-8(2)14-7-9-4-5-10(13)6-11(9)12/h4-6,8H,3,7,13H2,1-2H3.
What are the key properties of 4-(butan-2-yloxymethyl)-3-fluoroaniline?
4-(butan-2-yloxymethyl)-3-fluoroaniline has a molecular weight of 197.25 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butan-2-yloxymethyl)-3-fluoroaniline is sourced from PubChem (CID 64768893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).