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

C14H14BrF2NOS — CID 43787832

IUPAC5-bromo-N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2-methylaniline
SMILESCc1ccc(Br)cc1NCc1ccc(CSC(F)F)o1
InChIInChI=1S/C14H14BrF2NOS/c1-9-2-3-10(15)6-13(9)18-7-11-4-5-12(19-11)8-20-14(16)17/h2-6,14,18H,7-8H2,1H3
InChIKeyLUQJJPWVVYDXLK-UHFFFAOYSA-N
MW362.24 g/mol
LogP5.42
Rot. Bonds6

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

5-bromo-N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2-methylaniline (PubChem CID 43787832) has the molecular formula C14H14BrF2NOS and a molecular weight of 362.24 g/mol. Its IUPAC name is 5-bromo-N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2-methylaniline.

Molecular Properties

Compound Name5-bromo-N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2-methylaniline
PubChem CID43787832
Molecular FormulaC14H14BrF2NOS
Molecular Weight362.24 g/mol
Exact Mass360.99
IUPAC Name5-bromo-N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2-methylaniline
SMILESCc1ccc(Br)cc1NCc1ccc(CSC(F)F)o1
InChIInChI=1S/C14H14BrF2NOS/c1-9-2-3-10(15)6-13(9)18-7-11-4-5-12(19-11)8-20-14(16)17/h2-6,14,18H,7-8H2,1H3
InChIKeyLUQJJPWVVYDXLK-UHFFFAOYSA-N
XLogP5.42
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.24
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-methyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 43787920
2,6-dibromo-N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-4-methylaniline
CID 43773554
2-bromo-5-chloro-N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 81270799
N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2-ethylaniline
CID 43764511
5-[(5-bromo-2-methylanilino)methyl]-3-methylfuran-2-carboxylic acid
CID 103239510
5-bromo-2-chloro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 62913568
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
3-N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-4-N,4-N-dimethylpyridine-3,4-diamine
CID 43779908
N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-1-(4-methylphenyl)methanamine
CID 43225249
N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2,5-dimethyl-1,2,4-triazol-3-amine
CID 86795171

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2-methylaniline?
The IUPAC name of 5-bromo-N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2-methylaniline (CID 43787832) is 5-bromo-N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2-methylaniline.
What is the SMILES notation for 5-bromo-N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2-methylaniline?
The canonical SMILES for 5-bromo-N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2-methylaniline is Cc1ccc(Br)cc1NCc1ccc(CSC(F)F)o1.
What is the InChIKey of 5-bromo-N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2-methylaniline?
The InChIKey is LUQJJPWVVYDXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF2NOS/c1-9-2-3-10(15)6-13(9)18-7-11-4-5-12(19-11)8-20-14(16)17/h2-6,14,18H,7-8H2,1H3.
What are the key properties of 5-bromo-N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2-methylaniline?
5-bromo-N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2-methylaniline has a molecular weight of 362.24 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2-methylaniline is sourced from PubChem (CID 43787832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).