3-fluoro-4-(oxan-4-ylmethyl)aniline

C12H16FNO — CID 123894666

IUPAC3-fluoro-4-(oxan-4-ylmethyl)aniline
SMILESNc1ccc(CC2CCOCC2)c(F)c1
InChIInChI=1S/C12H16FNO/c13-12-8-11(14)2-1-10(12)7-9-3-5-15-6-4-9/h1-2,8-9H,3-7,14H2
InChIKeyPEGICRARMFBARX-UHFFFAOYSA-N
MW209.26 g/mol
LogP2.38
Rot. Bonds2

About 3-fluoro-4-(oxan-4-ylmethyl)aniline

3-fluoro-4-(oxan-4-ylmethyl)aniline (PubChem CID 123894666) has the molecular formula C12H16FNO and a molecular weight of 209.26 g/mol. Its IUPAC name is 3-fluoro-4-(oxan-4-ylmethyl)aniline.

Molecular Properties

Compound Name3-fluoro-4-(oxan-4-ylmethyl)aniline
PubChem CID123894666
Molecular FormulaC12H16FNO
Molecular Weight209.26 g/mol
Exact Mass209.12
IUPAC Name3-fluoro-4-(oxan-4-ylmethyl)aniline
SMILESNc1ccc(CC2CCOCC2)c(F)c1
InChIInChI=1S/C12H16FNO/c13-12-8-11(14)2-1-10(12)7-9-3-5-15-6-4-9/h1-2,8-9H,3-7,14H2
InChIKeyPEGICRARMFBARX-UHFFFAOYSA-N
XLogP2.38
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.26
LogP ≤ 52.38
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-fluoro-4-[(oxolan-3-ylmethylamino)methyl]aniline
CID 107796628
4-(2-cyclopropylethoxymethyl)-3-fluoroaniline
CID 106199901
N-(4-amino-2-fluorophenyl)oxane-4-sulfonamide
CID 62048974
3-fluoro-4-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107795571
2,6-difluoro-1-N-(oxolan-3-ylmethyl)benzene-1,4-diamine
CID 62823821
3-fluoro-4-(iodomethyl)aniline
CID 91883075
3-bromo-4-(oxan-4-yloxymethyl)aniline
CID 61286957
2-[2-(oxolan-3-ylmethyl)phenyl]ethanamine
CID 115024262
4-(cyclobutyloxymethyl)-3-fluoroaniline
CID 64768897
3-fluoro-4-[[(4-methyloxan-4-yl)methylamino]methyl]aniline
CID 114125922
6-fluoro-3-(oxan-4-ylmethyl)-1H-indole
CID 86276665
N-[(4-amino-2-bromophenyl)methyl]-N-methyloxan-4-amine
CID 60790714

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(oxan-4-ylmethyl)aniline?
The IUPAC name of 3-fluoro-4-(oxan-4-ylmethyl)aniline (CID 123894666) is 3-fluoro-4-(oxan-4-ylmethyl)aniline.
What is the SMILES notation for 3-fluoro-4-(oxan-4-ylmethyl)aniline?
The canonical SMILES for 3-fluoro-4-(oxan-4-ylmethyl)aniline is Nc1ccc(CC2CCOCC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(oxan-4-ylmethyl)aniline?
The InChIKey is PEGICRARMFBARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO/c13-12-8-11(14)2-1-10(12)7-9-3-5-15-6-4-9/h1-2,8-9H,3-7,14H2.
What are the key properties of 3-fluoro-4-(oxan-4-ylmethyl)aniline?
3-fluoro-4-(oxan-4-ylmethyl)aniline has a molecular weight of 209.26 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(oxan-4-ylmethyl)aniline is sourced from PubChem (CID 123894666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).