3-[1-fluoro-1-(oxan-3-yl)ethyl]aniline

C13H18FNO — CID 115033997

IUPAC3-[1-fluoro-1-(oxan-3-yl)ethyl]aniline
SMILESCC(F)(c1cccc(N)c1)C1CCCOC1
InChIInChI=1S/C13H18FNO/c1-13(14,11-5-3-7-16-9-11)10-4-2-6-12(15)8-10/h2,4,6,8,11H,3,5,7,9,15H2,1H3
InChIKeyDFRFZYPUZDWZAX-UHFFFAOYSA-N
MW223.29 g/mol
LogP2.88
Rot. Bonds2

About 3-[1-fluoro-1-(oxan-3-yl)ethyl]aniline

3-[1-fluoro-1-(oxan-3-yl)ethyl]aniline (PubChem CID 115033997) has the molecular formula C13H18FNO and a molecular weight of 223.29 g/mol. Its IUPAC name is 3-[1-fluoro-1-(oxan-3-yl)ethyl]aniline.

Molecular Properties

Compound Name3-[1-fluoro-1-(oxan-3-yl)ethyl]aniline
PubChem CID115033997
Molecular FormulaC13H18FNO
Molecular Weight223.29 g/mol
Exact Mass223.14
IUPAC Name3-[1-fluoro-1-(oxan-3-yl)ethyl]aniline
SMILESCC(F)(c1cccc(N)c1)C1CCCOC1
InChIInChI=1S/C13H18FNO/c1-13(14,11-5-3-7-16-9-11)10-4-2-6-12(15)8-10/h2,4,6,8,11H,3,5,7,9,15H2,1H3
InChIKeyDFRFZYPUZDWZAX-UHFFFAOYSA-N
XLogP2.88
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 52.88
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

3-(1-cyclopentyl-1-fluoroethyl)aniline
CID 115025375
1-(3-aminophenyl)-1-(oxolan-3-yl)ethanol
CID 115025222
3-[1-fluoro-1-(oxolan-3-yl)ethyl]benzoic acid
CID 115042481
3-[cyclohexyl(difluoro)methyl]aniline
CID 116840035
3-[cyclopropyl(difluoro)methyl]aniline
CID 83855657
3-N-methyl-3-N-(oxan-3-yl)benzene-1,3-diamine
CID 107135022
1-(oxolan-3-yl)-1-phenylethanamine
CID 63563026
1,1-difluoro-1-(oxan-3-yl)propan-2-amine
CID 105437927
2-(oxan-3-yl)propan-2-amine
CID 82417868
1-(oxan-3-yl)-1-phenylbutan-1-amine
CID 107135814
3-tert-butylaniline;hydrobromide
CID 155928054
(3-aminophenyl)-(oxan-3-yl)methanol
CID 107136268

Frequently Asked Questions

What is the IUPAC name of 3-[1-fluoro-1-(oxan-3-yl)ethyl]aniline?
The IUPAC name of 3-[1-fluoro-1-(oxan-3-yl)ethyl]aniline (CID 115033997) is 3-[1-fluoro-1-(oxan-3-yl)ethyl]aniline.
What is the SMILES notation for 3-[1-fluoro-1-(oxan-3-yl)ethyl]aniline?
The canonical SMILES for 3-[1-fluoro-1-(oxan-3-yl)ethyl]aniline is CC(F)(c1cccc(N)c1)C1CCCOC1.
What is the InChIKey of 3-[1-fluoro-1-(oxan-3-yl)ethyl]aniline?
The InChIKey is DFRFZYPUZDWZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO/c1-13(14,11-5-3-7-16-9-11)10-4-2-6-12(15)8-10/h2,4,6,8,11H,3,5,7,9,15H2,1H3.
What are the key properties of 3-[1-fluoro-1-(oxan-3-yl)ethyl]aniline?
3-[1-fluoro-1-(oxan-3-yl)ethyl]aniline has a molecular weight of 223.29 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-fluoro-1-(oxan-3-yl)ethyl]aniline is sourced from PubChem (CID 115033997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).