3,5-difluoro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline

C13H13F2NOS — CID 43765070

IUPAC3,5-difluoro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
SMILESCSCc1ccc(CNc2cc(F)cc(F)c2)o1
InChIInChI=1S/C13H13F2NOS/c1-18-8-13-3-2-12(17-13)7-16-11-5-9(14)4-10(15)6-11/h2-6,16H,7-8H2,1H3
InChIKeyZQVLDDVNZHOFGN-UHFFFAOYSA-N
MW269.32 g/mol
LogP4.03
Rot. Bonds5

About 3,5-difluoro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline

3,5-difluoro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline (PubChem CID 43765070) has the molecular formula C13H13F2NOS and a molecular weight of 269.32 g/mol. Its IUPAC name is 3,5-difluoro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline.

Molecular Properties

Compound Name3,5-difluoro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
PubChem CID43765070
Molecular FormulaC13H13F2NOS
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name3,5-difluoro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
SMILESCSCc1ccc(CNc2cc(F)cc(F)c2)o1
InChIInChI=1S/C13H13F2NOS/c1-18-8-13-3-2-12(17-13)7-16-11-5-9(14)4-10(15)6-11/h2-6,16H,7-8H2,1H3
InChIKeyZQVLDDVNZHOFGN-UHFFFAOYSA-N
XLogP4.03
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[5-[(3,5-difluoroanilino)methyl]furan-2-yl]methanol
CID 64578011
3,4-dimethyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 43762015
2,4,5-trifluoro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 55118351
4-bromo-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 43762796
3-methyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 43755673
3-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]phenol
CID 43771076
N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-3-(trifluoromethoxy)aniline
CID 43766190
3-N,3-N,4-trimethyl-1-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]benzene-1,3-diamine
CID 115376649
N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-6-(trifluoromethyl)pyridin-3-amine
CID 82810692
4-fluoro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-2-nitroaniline
CID 43781463
N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-3-methylsulfonylaniline
CID 60923432
5-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]isoindole-1,3-dione
CID 43766298

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline?
The IUPAC name of 3,5-difluoro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline (CID 43765070) is 3,5-difluoro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline.
What is the SMILES notation for 3,5-difluoro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline?
The canonical SMILES for 3,5-difluoro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline is CSCc1ccc(CNc2cc(F)cc(F)c2)o1.
What is the InChIKey of 3,5-difluoro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline?
The InChIKey is ZQVLDDVNZHOFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NOS/c1-18-8-13-3-2-12(17-13)7-16-11-5-9(14)4-10(15)6-11/h2-6,16H,7-8H2,1H3.
What are the key properties of 3,5-difluoro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline?
3,5-difluoro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline has a molecular weight of 269.32 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline is sourced from PubChem (CID 43765070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).