4-(bromomethyl)-2-fluoro-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline

C14H21BrFNO2 — CID 107082042

IUPAC4-(bromomethyl)-2-fluoro-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline
SMILESCOCCN(c1ccc(CBr)cc1F)C(C)COC
InChIInChI=1S/C14H21BrFNO2/c1-11(10-19-3)17(6-7-18-2)14-5-4-12(9-15)8-13(14)16/h4-5,8,11H,6-7,9-10H2,1-3H3
InChIKeyROOUZGRNJGCOOG-UHFFFAOYSA-N
MW334.23 g/mol
LogP3.21
Rot. Bonds8

About 4-(bromomethyl)-2-fluoro-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline

4-(bromomethyl)-2-fluoro-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline (PubChem CID 107082042) has the molecular formula C14H21BrFNO2 and a molecular weight of 334.23 g/mol. Its IUPAC name is 4-(bromomethyl)-2-fluoro-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline.

Molecular Properties

Compound Name4-(bromomethyl)-2-fluoro-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline
PubChem CID107082042
Molecular FormulaC14H21BrFNO2
Molecular Weight334.23 g/mol
Exact Mass333.07
IUPAC Name4-(bromomethyl)-2-fluoro-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline
SMILESCOCCN(c1ccc(CBr)cc1F)C(C)COC
InChIInChI=1S/C14H21BrFNO2/c1-11(10-19-3)17(6-7-18-2)14-5-4-12(9-15)8-13(14)16/h4-5,8,11H,6-7,9-10H2,1-3H3
InChIKeyROOUZGRNJGCOOG-UHFFFAOYSA-N
XLogP3.21
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.23
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-fluoro-4-[2-methoxyethyl(1-methoxypropan-2-yl)amino]phenyl]methanol
CID 55005430
4-(chloromethyl)-2-fluoro-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline
CID 55005281
2-bromo-4-(bromomethyl)-N-butan-2-yl-N-(2-methoxyethyl)aniline
CID 114062500
3-fluoro-4-[2-methoxyethyl(1-methoxypropan-2-yl)amino]benzonitrile
CID 55004953
4-(bromomethyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline
CID 107082045
1-N-butan-2-yl-2-fluoro-1-N-(2-methoxyethyl)benzene-1,4-diamine
CID 55001534
(1R)-1-[4-[butan-2-yl(2-methoxyethyl)amino]-3-fluorophenyl]ethanol
CID 78940624
2-[(1S)-1-aminoethyl]-3-fluoro-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline
CID 78935533
[5-fluoro-2-[2-methoxyethyl(1-methoxypropan-2-yl)amino]phenyl]methanol
CID 55005532
5-(bromomethyl)-2-[2-methoxyethyl(propan-2-yl)amino]benzonitrile
CID 114063624
4-(bromomethyl)-N-ethyl-2-fluoro-N-(2-methylpropyl)aniline
CID 107080080
(1S)-1-[3-fluoro-4-[2-methoxyethyl(pentan-3-yl)amino]phenyl]ethanol
CID 78940650

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-2-fluoro-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline?
The IUPAC name of 4-(bromomethyl)-2-fluoro-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline (CID 107082042) is 4-(bromomethyl)-2-fluoro-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline.
What is the SMILES notation for 4-(bromomethyl)-2-fluoro-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline?
The canonical SMILES for 4-(bromomethyl)-2-fluoro-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline is COCCN(c1ccc(CBr)cc1F)C(C)COC.
What is the InChIKey of 4-(bromomethyl)-2-fluoro-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline?
The InChIKey is ROOUZGRNJGCOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrFNO2/c1-11(10-19-3)17(6-7-18-2)14-5-4-12(9-15)8-13(14)16/h4-5,8,11H,6-7,9-10H2,1-3H3.
What are the key properties of 4-(bromomethyl)-2-fluoro-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline?
4-(bromomethyl)-2-fluoro-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline has a molecular weight of 334.23 g/mol, XLogP of 3.21, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-2-fluoro-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline is sourced from PubChem (CID 107082042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).