2,6-dibromo-N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-4-methylaniline

C14H13Br2F2NOS — CID 43773554

IUPAC2,6-dibromo-N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-4-methylaniline
SMILESCc1cc(Br)c(NCc2ccc(CSC(F)F)o2)c(Br)c1
InChIInChI=1S/C14H13Br2F2NOS/c1-8-4-11(15)13(12(16)5-8)19-6-9-2-3-10(20-9)7-21-14(17)18/h2-5,14,19H,6-7H2,1H3
InChIKeyWZRYNXBZSIAKMX-UHFFFAOYSA-N
MW441.14 g/mol
LogP6.18
Rot. Bonds6

About 2,6-dibromo-N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-4-methylaniline

2,6-dibromo-N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-4-methylaniline (PubChem CID 43773554) has the molecular formula C14H13Br2F2NOS and a molecular weight of 441.14 g/mol. Its IUPAC name is 2,6-dibromo-N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-4-methylaniline.

Molecular Properties

Compound Name2,6-dibromo-N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-4-methylaniline
PubChem CID43773554
Molecular FormulaC14H13Br2F2NOS
Molecular Weight441.14 g/mol
Exact Mass438.91
IUPAC Name2,6-dibromo-N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-4-methylaniline
SMILESCc1cc(Br)c(NCc2ccc(CSC(F)F)o2)c(Br)c1
InChIInChI=1S/C14H13Br2F2NOS/c1-8-4-11(15)13(12(16)5-8)19-6-9-2-3-10(20-9)7-21-14(17)18/h2-5,14,19H,6-7H2,1H3
InChIKeyWZRYNXBZSIAKMX-UHFFFAOYSA-N
XLogP6.18
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.14
LogP ≤ 56.18
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-bromo-5-chloro-N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 81270799
N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-1-(4-methylphenyl)methanamine
CID 43225249
N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-3-methylpentan-3-amine
CID 113237061
N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-5-methyl-1,3,4-thiadiazol-2-amine
CID 113354595
1-[5-(difluoromethylsulfanylmethyl)furan-2-yl]-N-methoxymethanamine
CID 82706312
1-(2-bromophenyl)-N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]ethanamine
CID 43225293
N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2-ethylaniline
CID 43764511
N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2,5-dimethyl-1,2,4-triazol-3-amine
CID 86795171
N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2,3-dimethylbutan-1-amine
CID 64569884
2-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]propan-1-ol
CID 43776345
2-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]-2-methylpropanamide
CID 61220171

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-4-methylaniline?
The IUPAC name of 2,6-dibromo-N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-4-methylaniline (CID 43773554) is 2,6-dibromo-N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-4-methylaniline.
What is the SMILES notation for 2,6-dibromo-N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-4-methylaniline?
The canonical SMILES for 2,6-dibromo-N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-4-methylaniline is Cc1cc(Br)c(NCc2ccc(CSC(F)F)o2)c(Br)c1.
What is the InChIKey of 2,6-dibromo-N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-4-methylaniline?
The InChIKey is WZRYNXBZSIAKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Br2F2NOS/c1-8-4-11(15)13(12(16)5-8)19-6-9-2-3-10(20-9)7-21-14(17)18/h2-5,14,19H,6-7H2,1H3.
What are the key properties of 2,6-dibromo-N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-4-methylaniline?
2,6-dibromo-N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-4-methylaniline has a molecular weight of 441.14 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-4-methylaniline is sourced from PubChem (CID 43773554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).