2-bromo-5-chloro-N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]aniline

C13H11BrClF2NOS — CID 81270799

IUPAC2-bromo-5-chloro-N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]aniline
SMILESFC(F)SCc1ccc(CNc2cc(Cl)ccc2Br)o1
InChIInChI=1S/C13H11BrClF2NOS/c14-11-4-1-8(15)5-12(11)18-6-9-2-3-10(19-9)7-20-13(16)17/h1-5,13,18H,6-7H2
InChIKeyLBYNQCMNQWTHNJ-UHFFFAOYSA-N
MW382.66 g/mol
LogP5.76
Rot. Bonds6

About 2-bromo-5-chloro-N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]aniline

2-bromo-5-chloro-N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]aniline (PubChem CID 81270799) has the molecular formula C13H11BrClF2NOS and a molecular weight of 382.66 g/mol. Its IUPAC name is 2-bromo-5-chloro-N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]aniline.

Molecular Properties

Compound Name2-bromo-5-chloro-N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]aniline
PubChem CID81270799
Molecular FormulaC13H11BrClF2NOS
Molecular Weight382.66 g/mol
Exact Mass380.94
IUPAC Name2-bromo-5-chloro-N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]aniline
SMILESFC(F)SCc1ccc(CNc2cc(Cl)ccc2Br)o1
InChIInChI=1S/C13H11BrClF2NOS/c14-11-4-1-8(15)5-12(11)18-6-9-2-3-10(19-9)7-20-13(16)17/h1-5,13,18H,6-7H2
InChIKeyLBYNQCMNQWTHNJ-UHFFFAOYSA-N
XLogP5.76
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.66
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2-methylaniline
CID 43787832
2,6-dibromo-N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-4-methylaniline
CID 43773554
2-bromo-5-chloro-N-[(5-nitrofuran-2-yl)methyl]aniline
CID 81271060
N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2-ethylaniline
CID 43764511
2-bromo-5-methyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 82761059
[5-[(2-bromo-4-chloroanilino)methyl]furan-2-yl]methanol
CID 81263655
5-chloro-N-[(4,5-dibromofuran-2-yl)methyl]-2-fluoroaniline
CID 63423425
N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-3-methylpentan-3-amine
CID 113237061
N-[(5-bromofuran-2-yl)methyl]-4-chloro-2-fluoroaniline
CID 43716493
1-[5-(difluoromethylsulfanylmethyl)furan-2-yl]-N-methoxymethanamine
CID 82706312
3-N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-4-N,4-N-dimethylpyridine-3,4-diamine
CID 43779908
4-chloro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-2-(trifluoromethyl)aniline
CID 43760268

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-chloro-N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]aniline?
The IUPAC name of 2-bromo-5-chloro-N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]aniline (CID 81270799) is 2-bromo-5-chloro-N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]aniline.
What is the SMILES notation for 2-bromo-5-chloro-N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]aniline?
The canonical SMILES for 2-bromo-5-chloro-N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]aniline is FC(F)SCc1ccc(CNc2cc(Cl)ccc2Br)o1.
What is the InChIKey of 2-bromo-5-chloro-N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]aniline?
The InChIKey is LBYNQCMNQWTHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClF2NOS/c14-11-4-1-8(15)5-12(11)18-6-9-2-3-10(19-9)7-20-13(16)17/h1-5,13,18H,6-7H2.
What are the key properties of 2-bromo-5-chloro-N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]aniline?
2-bromo-5-chloro-N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]aniline has a molecular weight of 382.66 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-chloro-N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]aniline is sourced from PubChem (CID 81270799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).