4-(bromomethyl)-2-fluoro-N-methyl-N-(oxolan-2-ylmethyl)aniline

C13H17BrFNO — CID 107081234

IUPAC4-(bromomethyl)-2-fluoro-N-methyl-N-(oxolan-2-ylmethyl)aniline
SMILESCN(CC1CCCO1)c1ccc(CBr)cc1F
InChIInChI=1S/C13H17BrFNO/c1-16(9-11-3-2-6-17-11)13-5-4-10(8-14)7-12(13)15/h4-5,7,11H,2-3,6,8-9H2,1H3
InChIKeyGKDBVHYWIDGQDV-UHFFFAOYSA-N
MW302.19 g/mol
LogP3.34
Rot. Bonds4

About 4-(bromomethyl)-2-fluoro-N-methyl-N-(oxolan-2-ylmethyl)aniline

4-(bromomethyl)-2-fluoro-N-methyl-N-(oxolan-2-ylmethyl)aniline (PubChem CID 107081234) has the molecular formula C13H17BrFNO and a molecular weight of 302.19 g/mol. Its IUPAC name is 4-(bromomethyl)-2-fluoro-N-methyl-N-(oxolan-2-ylmethyl)aniline.

Molecular Properties

Compound Name4-(bromomethyl)-2-fluoro-N-methyl-N-(oxolan-2-ylmethyl)aniline
PubChem CID107081234
Molecular FormulaC13H17BrFNO
Molecular Weight302.19 g/mol
Exact Mass301.05
IUPAC Name4-(bromomethyl)-2-fluoro-N-methyl-N-(oxolan-2-ylmethyl)aniline
SMILESCN(CC1CCCO1)c1ccc(CBr)cc1F
InChIInChI=1S/C13H17BrFNO/c1-16(9-11-3-2-6-17-11)13-5-4-10(8-14)7-12(13)15/h4-5,7,11H,2-3,6,8-9H2,1H3
InChIKeyGKDBVHYWIDGQDV-UHFFFAOYSA-N
XLogP3.34
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-N-methyl-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)aniline
CID 107081236
4-(2-aminopropyl)-2-fluoro-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 63817737
4-(ethylaminomethyl)-2-fluoro-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 61432117
4-[(tert-butylamino)methyl]-2-fluoro-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 63059542
3-fluoro-4-[methyl(oxolan-2-ylmethyl)amino]benzonitrile
CID 61435760
1-[3-fluoro-4-[methyl(oxolan-2-ylmethyl)amino]phenyl]ethanone
CID 61432381
1-[3-fluoro-4-[methyl(oxan-2-ylmethyl)amino]phenyl]ethanol
CID 61432196
4-fluoro-1-N-methyl-1-N-(oxolan-2-ylmethyl)benzene-1,2-diamine
CID 61431331
4-(aminomethyl)-2,6-difluoro-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 63077663
2-fluoro-4-[[methyl(oxolan-2-ylmethyl)amino]methyl]phenol
CID 107693985
4-[1-(ethylamino)ethyl]-2-fluoro-N-methyl-N-(oxan-2-ylmethyl)aniline
CID 61432233
4-(bromomethyl)-N-cyclopropyl-2-fluoro-N-methylaniline
CID 107079857

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-2-fluoro-N-methyl-N-(oxolan-2-ylmethyl)aniline?
The IUPAC name of 4-(bromomethyl)-2-fluoro-N-methyl-N-(oxolan-2-ylmethyl)aniline (CID 107081234) is 4-(bromomethyl)-2-fluoro-N-methyl-N-(oxolan-2-ylmethyl)aniline.
What is the SMILES notation for 4-(bromomethyl)-2-fluoro-N-methyl-N-(oxolan-2-ylmethyl)aniline?
The canonical SMILES for 4-(bromomethyl)-2-fluoro-N-methyl-N-(oxolan-2-ylmethyl)aniline is CN(CC1CCCO1)c1ccc(CBr)cc1F.
What is the InChIKey of 4-(bromomethyl)-2-fluoro-N-methyl-N-(oxolan-2-ylmethyl)aniline?
The InChIKey is GKDBVHYWIDGQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO/c1-16(9-11-3-2-6-17-11)13-5-4-10(8-14)7-12(13)15/h4-5,7,11H,2-3,6,8-9H2,1H3.
What are the key properties of 4-(bromomethyl)-2-fluoro-N-methyl-N-(oxolan-2-ylmethyl)aniline?
4-(bromomethyl)-2-fluoro-N-methyl-N-(oxolan-2-ylmethyl)aniline has a molecular weight of 302.19 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-2-fluoro-N-methyl-N-(oxolan-2-ylmethyl)aniline is sourced from PubChem (CID 107081234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).