2-bromo-4,6-difluoro-N-(3-methylsulfanylpropyl)aniline

C10H12BrF2NS — CID 43168244

IUPAC2-bromo-4,6-difluoro-N-(3-methylsulfanylpropyl)aniline
SMILESCSCCCNc1c(F)cc(F)cc1Br
InChIInChI=1S/C10H12BrF2NS/c1-15-4-2-3-14-10-8(11)5-7(12)6-9(10)13/h5-6,14H,2-4H2,1H3
InChIKeyQQCNGQRIPZWWFV-UHFFFAOYSA-N
MW296.18 g/mol
LogP3.89
Rot. Bonds5

About 2-bromo-4,6-difluoro-N-(3-methylsulfanylpropyl)aniline

2-bromo-4,6-difluoro-N-(3-methylsulfanylpropyl)aniline (PubChem CID 43168244) has the molecular formula C10H12BrF2NS and a molecular weight of 296.18 g/mol. Its IUPAC name is 2-bromo-4,6-difluoro-N-(3-methylsulfanylpropyl)aniline.

Molecular Properties

Compound Name2-bromo-4,6-difluoro-N-(3-methylsulfanylpropyl)aniline
PubChem CID43168244
Molecular FormulaC10H12BrF2NS
Molecular Weight296.18 g/mol
Exact Mass294.98
IUPAC Name2-bromo-4,6-difluoro-N-(3-methylsulfanylpropyl)aniline
SMILESCSCCCNc1c(F)cc(F)cc1Br
InChIInChI=1S/C10H12BrF2NS/c1-15-4-2-3-14-10-8(11)5-7(12)6-9(10)13/h5-6,14H,2-4H2,1H3
InChIKeyQQCNGQRIPZWWFV-UHFFFAOYSA-N
XLogP3.89
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.18
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-6-fluoro-N-methylaniline hydrochloride
CID 155820197
2-bromo-N-(3,3-difluoroprop-2-enyl)aniline
CID 101535203
4-fluoro-N-(3-methylsulfanylpropyl)aniline
CID 12850638
3-bromo-N-(3,3-dibromoprop-2-enyl)-5-fluoro-4-methylsulfanylaniline
CID 18725489
2-bromo-6-fluoro-N-methylaniline
CID 21161540
2-Bromo-4,6-difluoro-N-methylaniline
CID 21161558
2-bromo-N-(2,2,2-trifluoroethyl)aniline
CID 28581030
2-bromo-N-ethyl-4-fluoroaniline
CID 28938858
2-bromo-4-fluoro-N-propan-2-ylaniline
CID 43119390
2-bromo-N-(2-methylsulfanylpropyl)-4-(trifluoromethyl)aniline
CID 56636672
2,6-dibromo-4-fluoro-N-prop-2-enylaniline
CID 57810465
2-bromo-N-(2,2-difluoroethyl)aniline
CID 60922388

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4,6-difluoro-N-(3-methylsulfanylpropyl)aniline?
The IUPAC name of 2-bromo-4,6-difluoro-N-(3-methylsulfanylpropyl)aniline (CID 43168244) is 2-bromo-4,6-difluoro-N-(3-methylsulfanylpropyl)aniline.
What is the SMILES notation for 2-bromo-4,6-difluoro-N-(3-methylsulfanylpropyl)aniline?
The canonical SMILES for 2-bromo-4,6-difluoro-N-(3-methylsulfanylpropyl)aniline is CSCCCNc1c(F)cc(F)cc1Br.
What is the InChIKey of 2-bromo-4,6-difluoro-N-(3-methylsulfanylpropyl)aniline?
The InChIKey is QQCNGQRIPZWWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrF2NS/c1-15-4-2-3-14-10-8(11)5-7(12)6-9(10)13/h5-6,14H,2-4H2,1H3.
What are the key properties of 2-bromo-4,6-difluoro-N-(3-methylsulfanylpropyl)aniline?
2-bromo-4,6-difluoro-N-(3-methylsulfanylpropyl)aniline has a molecular weight of 296.18 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4,6-difluoro-N-(3-methylsulfanylpropyl)aniline is sourced from PubChem (CID 43168244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).