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

C8H8BrClFN — CID 115261751

IUPACN-(bromomethyl)-3-chloro-4-fluoro-N-methylaniline
SMILESCN(CBr)c1ccc(F)c(Cl)c1
InChIInChI=1S/C8H8BrClFN/c1-12(5-9)6-2-3-8(11)7(10)4-6/h2-4H,5H2,1H3
InChIKeyUDFHFVQHLXWNAT-UHFFFAOYSA-N
MW252.51 g/mol
LogP3.27
Rot. Bonds2

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

N-(bromomethyl)-3-chloro-4-fluoro-N-methylaniline (PubChem CID 115261751) has the molecular formula C8H8BrClFN and a molecular weight of 252.51 g/mol. Its IUPAC name is N-(bromomethyl)-3-chloro-4-fluoro-N-methylaniline.

Molecular Properties

Compound NameN-(bromomethyl)-3-chloro-4-fluoro-N-methylaniline
PubChem CID115261751
Molecular FormulaC8H8BrClFN
Molecular Weight252.51 g/mol
Exact Mass250.95
IUPAC NameN-(bromomethyl)-3-chloro-4-fluoro-N-methylaniline
SMILESCN(CBr)c1ccc(F)c(Cl)c1
InChIInChI=1S/C8H8BrClFN/c1-12(5-9)6-2-3-8(11)7(10)4-6/h2-4H,5H2,1H3
InChIKeyUDFHFVQHLXWNAT-UHFFFAOYSA-N
XLogP3.27
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.51
LogP ≤ 53.27
H-Bond Donors ≤ 50
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-chloro-3-[(3-chloro-4-fluoro-N-methylanilino)methyl]phenol
CID 139021254
(E)-4-(3-chloro-4-fluoro-N-methylanilino)but-2-enoic acid
CID 115237024
3-chloro-4-fluoro-N-methyl-N-(piperazin-1-ylmethyl)aniline
CID 115229905
2-[(3-chloro-4-fluoro-N-methylanilino)methyl]butanoic acid
CID 115249832
1-(3-chloro-4-fluoro-N-methylanilino)-4-(methylamino)butan-2-ol
CID 112514805
3-N-(3-chloro-4-fluorophenyl)-3-N,3-dimethylbutane-1,3-diamine
CID 115134602
4-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-methylbenzene-1,4-diamine
CID 103038289
2-(3-chloro-4-fluoro-N-methylanilino)propanenitrile
CID 115130037
N-(3-chloro-4-fluorophenyl)-2,2,2-trifluoro-N-methylacetamide
CID 115190199
2-chloro-1-fluoro-4-methylbenzene;ethane
CID 142940012
3-chloro-4-fluoro-N-methylaniline;ethane
CID 142993697
3,4-dichloro-N-ethyl-N-methylaniline
CID 59726249

Frequently Asked Questions

What is the IUPAC name of N-(bromomethyl)-3-chloro-4-fluoro-N-methylaniline?
The IUPAC name of N-(bromomethyl)-3-chloro-4-fluoro-N-methylaniline (CID 115261751) is N-(bromomethyl)-3-chloro-4-fluoro-N-methylaniline.
What is the SMILES notation for N-(bromomethyl)-3-chloro-4-fluoro-N-methylaniline?
The canonical SMILES for N-(bromomethyl)-3-chloro-4-fluoro-N-methylaniline is CN(CBr)c1ccc(F)c(Cl)c1.
What is the InChIKey of N-(bromomethyl)-3-chloro-4-fluoro-N-methylaniline?
The InChIKey is UDFHFVQHLXWNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrClFN/c1-12(5-9)6-2-3-8(11)7(10)4-6/h2-4H,5H2,1H3.
What are the key properties of N-(bromomethyl)-3-chloro-4-fluoro-N-methylaniline?
N-(bromomethyl)-3-chloro-4-fluoro-N-methylaniline has a molecular weight of 252.51 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(bromomethyl)-3-chloro-4-fluoro-N-methylaniline is sourced from PubChem (CID 115261751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).