N-(bromomethyl)-4-fluoro-3-methylaniline

C8H9BrFN — CID 115261522

IUPACN-(bromomethyl)-4-fluoro-3-methylaniline
SMILESCc1cc(NCBr)ccc1F
InChIInChI=1S/C8H9BrFN/c1-6-4-7(11-5-9)2-3-8(6)10/h2-4,11H,5H2,1H3
InChIKeyCWLSBWAUCLOBLE-UHFFFAOYSA-N
MW218.07 g/mol
LogP2.90
Rot. Bonds2

About N-(bromomethyl)-4-fluoro-3-methylaniline

N-(bromomethyl)-4-fluoro-3-methylaniline (PubChem CID 115261522) has the molecular formula C8H9BrFN and a molecular weight of 218.07 g/mol. Its IUPAC name is N-(bromomethyl)-4-fluoro-3-methylaniline.

Molecular Properties

Compound NameN-(bromomethyl)-4-fluoro-3-methylaniline
PubChem CID115261522
Molecular FormulaC8H9BrFN
Molecular Weight218.07 g/mol
Exact Mass216.99
IUPAC NameN-(bromomethyl)-4-fluoro-3-methylaniline
SMILESCc1cc(NCBr)ccc1F
InChIInChI=1S/C8H9BrFN/c1-6-4-7(11-5-9)2-3-8(6)10/h2-4,11H,5H2,1H3
InChIKeyCWLSBWAUCLOBLE-UHFFFAOYSA-N
XLogP2.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.07
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-(hydrazinylmethyl)-3-methylaniline
CID 115260421
N-[(2,6-difluorophenyl)methyl]-4-fluoro-3-methylaniline
CID 55118977
4-fluoro-3-methyl-N-[(3,4,5-trifluorophenyl)methyl]aniline
CID 63050571
N-(3-ethoxypropyl)-4-fluoro-3-methylaniline
CID 65175339
N-[(4-bromo-2-fluorophenyl)methyl]-4-fluoro-3-methylaniline
CID 55194295
N-[(2-bromo-4-fluorophenyl)methyl]-4-fluoro-3-methylaniline
CID 55196577
N-[(E)-3-chloroprop-2-enyl]-4-fluoro-3-methylaniline
CID 103792010
4-fluoro-N-[(4-iodophenyl)methyl]-3-methylaniline
CID 65479215
1-N-(4-fluoro-3-methylphenyl)-4-methylpentane-1,4-diamine
CID 115205113
N-[(5-bromothiophen-3-yl)methyl]-4-fluoro-3-methylaniline
CID 62810399
(Z)-4-(4-fluoro-3-methylanilino)-2-methylbut-2-enoic acid
CID 103249416
(4-fluoro-3-methylphenyl)hydrazine;hydrochloride
CID 18355387

Frequently Asked Questions

What is the IUPAC name of N-(bromomethyl)-4-fluoro-3-methylaniline?
The IUPAC name of N-(bromomethyl)-4-fluoro-3-methylaniline (CID 115261522) is N-(bromomethyl)-4-fluoro-3-methylaniline.
What is the SMILES notation for N-(bromomethyl)-4-fluoro-3-methylaniline?
The canonical SMILES for N-(bromomethyl)-4-fluoro-3-methylaniline is Cc1cc(NCBr)ccc1F.
What is the InChIKey of N-(bromomethyl)-4-fluoro-3-methylaniline?
The InChIKey is CWLSBWAUCLOBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrFN/c1-6-4-7(11-5-9)2-3-8(6)10/h2-4,11H,5H2,1H3.
What are the key properties of N-(bromomethyl)-4-fluoro-3-methylaniline?
N-(bromomethyl)-4-fluoro-3-methylaniline has a molecular weight of 218.07 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(bromomethyl)-4-fluoro-3-methylaniline is sourced from PubChem (CID 115261522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).