2-(bromomethyl)-4-fluoro-N-methyl-N-(1-thiophen-2-ylethyl)aniline

C14H15BrFNS — CID 107081657

IUPAC2-(bromomethyl)-4-fluoro-N-methyl-N-(1-thiophen-2-ylethyl)aniline
SMILESCC(c1cccs1)N(C)c1ccc(F)cc1CBr
InChIInChI=1S/C14H15BrFNS/c1-10(14-4-3-7-18-14)17(2)13-6-5-12(16)8-11(13)9-15/h3-8,10H,9H2,1-2H3
InChIKeyWWQFTWKSYUQBFF-UHFFFAOYSA-N
MW328.25 g/mol
LogP4.98
Rot. Bonds4

About 2-(bromomethyl)-4-fluoro-N-methyl-N-(1-thiophen-2-ylethyl)aniline

2-(bromomethyl)-4-fluoro-N-methyl-N-(1-thiophen-2-ylethyl)aniline (PubChem CID 107081657) has the molecular formula C14H15BrFNS and a molecular weight of 328.25 g/mol. Its IUPAC name is 2-(bromomethyl)-4-fluoro-N-methyl-N-(1-thiophen-2-ylethyl)aniline.

Molecular Properties

Compound Name2-(bromomethyl)-4-fluoro-N-methyl-N-(1-thiophen-2-ylethyl)aniline
PubChem CID107081657
Molecular FormulaC14H15BrFNS
Molecular Weight328.25 g/mol
Exact Mass327.01
IUPAC Name2-(bromomethyl)-4-fluoro-N-methyl-N-(1-thiophen-2-ylethyl)aniline
SMILESCC(c1cccs1)N(C)c1ccc(F)cc1CBr
InChIInChI=1S/C14H15BrFNS/c1-10(14-4-3-7-18-14)17(2)13-6-5-12(16)8-11(13)9-15/h3-8,10H,9H2,1-2H3
InChIKeyWWQFTWKSYUQBFF-UHFFFAOYSA-N
XLogP4.98
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 54.98
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-fluoro-1-N-methyl-1-N-(1-thiophen-2-ylethyl)benzene-1,2-diamine
CID 54980798
2-(bromomethyl)-N-butan-2-yl-4-fluoro-N-methylaniline
CID 107080047
2-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N-methylaniline
CID 107082126
2-(bromomethyl)-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline
CID 107085011
4-chloro-N-methyl-2-[(propan-2-ylamino)methyl]-N-(1-thiophen-2-ylethyl)aniline
CID 114849487
2-(aminomethyl)-N,5-dimethyl-N-(1-thiophen-2-ylethyl)aniline
CID 62308654
2-(ethylaminomethyl)-4-fluoro-N-methyl-N-(1-thiophen-2-ylpropan-2-yl)aniline
CID 79488908
2-[(tert-butylamino)methyl]-N-methyl-N-(1-thiophen-2-ylethyl)aniline
CID 63071477
(1S)-1-[2-fluoro-6-[methyl(1-thiophen-2-ylethyl)amino]phenyl]ethanol
CID 78940338
2-chloro-N-methyl-4-(methylaminomethyl)-N-(1-thiophen-2-ylethyl)aniline
CID 81149666
2-amino-4-fluoro-N-methyl-N-(1-thiophen-2-ylethyl)benzamide
CID 63110194
2-(bromomethyl)-N-(2,2-dimethylpropyl)-4-fluoro-N-methylaniline
CID 107082376

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-fluoro-N-methyl-N-(1-thiophen-2-ylethyl)aniline?
The IUPAC name of 2-(bromomethyl)-4-fluoro-N-methyl-N-(1-thiophen-2-ylethyl)aniline (CID 107081657) is 2-(bromomethyl)-4-fluoro-N-methyl-N-(1-thiophen-2-ylethyl)aniline.
What is the SMILES notation for 2-(bromomethyl)-4-fluoro-N-methyl-N-(1-thiophen-2-ylethyl)aniline?
The canonical SMILES for 2-(bromomethyl)-4-fluoro-N-methyl-N-(1-thiophen-2-ylethyl)aniline is CC(c1cccs1)N(C)c1ccc(F)cc1CBr.
What is the InChIKey of 2-(bromomethyl)-4-fluoro-N-methyl-N-(1-thiophen-2-ylethyl)aniline?
The InChIKey is WWQFTWKSYUQBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFNS/c1-10(14-4-3-7-18-14)17(2)13-6-5-12(16)8-11(13)9-15/h3-8,10H,9H2,1-2H3.
What are the key properties of 2-(bromomethyl)-4-fluoro-N-methyl-N-(1-thiophen-2-ylethyl)aniline?
2-(bromomethyl)-4-fluoro-N-methyl-N-(1-thiophen-2-ylethyl)aniline has a molecular weight of 328.25 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-fluoro-N-methyl-N-(1-thiophen-2-ylethyl)aniline is sourced from PubChem (CID 107081657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).