2-(bromomethyl)-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline

C12H17BrFNS — CID 107085011

IUPAC2-(bromomethyl)-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline
SMILESCSCC(C)N(C)c1ccc(F)cc1CBr
InChIInChI=1S/C12H17BrFNS/c1-9(8-16-3)15(2)12-5-4-11(14)6-10(12)7-13/h4-6,9H,7-8H2,1-3H3
InChIKeyKNBNOKMBRMSMPV-UHFFFAOYSA-N
MW306.24 g/mol
LogP3.91
Rot. Bonds5

About 2-(bromomethyl)-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline

2-(bromomethyl)-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline (PubChem CID 107085011) has the molecular formula C12H17BrFNS and a molecular weight of 306.24 g/mol. Its IUPAC name is 2-(bromomethyl)-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline.

Molecular Properties

Compound Name2-(bromomethyl)-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline
PubChem CID107085011
Molecular FormulaC12H17BrFNS
Molecular Weight306.24 g/mol
Exact Mass305.02
IUPAC Name2-(bromomethyl)-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline
SMILESCSCC(C)N(C)c1ccc(F)cc1CBr
InChIInChI=1S/C12H17BrFNS/c1-9(8-16-3)15(2)12-5-4-11(14)6-10(12)7-13/h4-6,9H,7-8H2,1-3H3
InChIKeyKNBNOKMBRMSMPV-UHFFFAOYSA-N
XLogP3.91
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 53.91
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

2-(bromomethyl)-N-butan-2-yl-4-fluoro-N-methylaniline
CID 107080047
2-(2-aminoethyl)-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline
CID 112666798
2-[(1R)-1-aminoethyl]-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline
CID 103955080
4-fluoro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline
CID 115986356
2-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N-methylaniline
CID 107082126
4-fluoro-2-N-methyl-2-N-(1-methylsulfanylpropan-2-yl)benzene-1,2-diamine
CID 112657072
2-[1-(ethylamino)ethyl]-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline
CID 112660621
2-N-[2-(bromomethyl)-4-fluorophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 107085529
2-(bromomethyl)-4-fluoro-N-methyl-N-(1-thiophen-2-ylethyl)aniline
CID 107081657
2-(bromomethyl)-N-(2,2-dimethylpropyl)-4-fluoro-N-methylaniline
CID 107082376
2-(bromomethyl)-4-fluoro-N-(2-methylpropyl)-N-pentan-3-ylaniline
CID 107084455
2-(bromomethyl)-N-ethyl-4-fluoro-N-phenylaniline
CID 107079476

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline?
The IUPAC name of 2-(bromomethyl)-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline (CID 107085011) is 2-(bromomethyl)-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline.
What is the SMILES notation for 2-(bromomethyl)-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline?
The canonical SMILES for 2-(bromomethyl)-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline is CSCC(C)N(C)c1ccc(F)cc1CBr.
What is the InChIKey of 2-(bromomethyl)-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline?
The InChIKey is KNBNOKMBRMSMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFNS/c1-9(8-16-3)15(2)12-5-4-11(14)6-10(12)7-13/h4-6,9H,7-8H2,1-3H3.
What are the key properties of 2-(bromomethyl)-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline?
2-(bromomethyl)-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline has a molecular weight of 306.24 g/mol, XLogP of 3.91, 5 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-methylsulfanylpropan-2-yl)aniline is sourced from PubChem (CID 107085011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).