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

C14H14F3NO2S — CID 43766190

IUPACN-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-3-(trifluoromethoxy)aniline
SMILESCSCc1ccc(CNc2cccc(OC(F)(F)F)c2)o1
InChIInChI=1S/C14H14F3NO2S/c1-21-9-13-6-5-12(19-13)8-18-10-3-2-4-11(7-10)20-14(15,16)17/h2-7,18H,8-9H2,1H3
InChIKeyGDMWEDIQHOEFLP-UHFFFAOYSA-N
MW317.33 g/mol
LogP4.65
Rot. Bonds6

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

N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-3-(trifluoromethoxy)aniline (PubChem CID 43766190) has the molecular formula C14H14F3NO2S and a molecular weight of 317.33 g/mol. Its IUPAC name is N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-3-(trifluoromethoxy)aniline.

Molecular Properties

Compound NameN-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-3-(trifluoromethoxy)aniline
PubChem CID43766190
Molecular FormulaC14H14F3NO2S
Molecular Weight317.33 g/mol
Exact Mass317.07
IUPAC NameN-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-3-(trifluoromethoxy)aniline
SMILESCSCc1ccc(CNc2cccc(OC(F)(F)F)c2)o1
InChIInChI=1S/C14H14F3NO2S/c1-21-9-13-6-5-12(19-13)8-18-10-3-2-4-11(7-10)20-14(15,16)17/h2-7,18H,8-9H2,1H3
InChIKeyGDMWEDIQHOEFLP-UHFFFAOYSA-N
XLogP4.65
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-ethylfuran-2-yl)methyl]-3-(trifluoromethoxy)aniline
CID 62345950
3-methyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 43755673
N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-3-methylsulfonylaniline
CID 60923432
3,5-difluoro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 43765070
N-(2,2-dimethylpropyl)-3-(trifluoromethoxy)aniline
CID 20786166
3,4-dimethyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 43762015
[5-[[4-(trifluoromethoxy)anilino]methyl]furan-2-yl]methanol
CID 64578774
N-methyl-2-[3-(trifluoromethoxy)anilino]acetamide
CID 28586079
N-[(1-methylpyrrol-3-yl)methyl]-3-(trifluoromethoxy)aniline
CID 66398939
5-[[3-(trifluoromethoxy)anilino]methyl]thiophene-2-carboxylic acid
CID 103235008
4-bromo-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 43762796
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(trifluoromethoxy)aniline
CID 168579556

Frequently Asked Questions

What is the IUPAC name of N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-3-(trifluoromethoxy)aniline?
The IUPAC name of N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-3-(trifluoromethoxy)aniline (CID 43766190) is N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-3-(trifluoromethoxy)aniline.
What is the SMILES notation for N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-3-(trifluoromethoxy)aniline?
The canonical SMILES for N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-3-(trifluoromethoxy)aniline is CSCc1ccc(CNc2cccc(OC(F)(F)F)c2)o1.
What is the InChIKey of N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-3-(trifluoromethoxy)aniline?
The InChIKey is GDMWEDIQHOEFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO2S/c1-21-9-13-6-5-12(19-13)8-18-10-3-2-4-11(7-10)20-14(15,16)17/h2-7,18H,8-9H2,1H3.
What are the key properties of N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-3-(trifluoromethoxy)aniline?
N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-3-(trifluoromethoxy)aniline has a molecular weight of 317.33 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-3-(trifluoromethoxy)aniline is sourced from PubChem (CID 43766190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).