4-chloro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-2-(trifluoromethyl)aniline

C14H13ClF3NOS — CID 43760268

IUPAC4-chloro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-2-(trifluoromethyl)aniline
SMILESCSCc1ccc(CNc2ccc(Cl)cc2C(F)(F)F)o1
InChIInChI=1S/C14H13ClF3NOS/c1-21-8-11-4-3-10(20-11)7-19-13-5-2-9(15)6-12(13)14(16,17)18/h2-6,19H,7-8H2,1H3
InChIKeyDYZJCAJZGIXLRS-UHFFFAOYSA-N
MW335.78 g/mol
LogP5.43
Rot. Bonds5

About 4-chloro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-2-(trifluoromethyl)aniline

4-chloro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-2-(trifluoromethyl)aniline (PubChem CID 43760268) has the molecular formula C14H13ClF3NOS and a molecular weight of 335.78 g/mol. Its IUPAC name is 4-chloro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-chloro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-2-(trifluoromethyl)aniline
PubChem CID43760268
Molecular FormulaC14H13ClF3NOS
Molecular Weight335.78 g/mol
Exact Mass335.04
IUPAC Name4-chloro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-2-(trifluoromethyl)aniline
SMILESCSCc1ccc(CNc2ccc(Cl)cc2C(F)(F)F)o1
InChIInChI=1S/C14H13ClF3NOS/c1-21-8-11-4-3-10(20-11)7-19-13-5-2-9(15)6-12(13)14(16,17)18/h2-6,19H,7-8H2,1H3
InChIKeyDYZJCAJZGIXLRS-UHFFFAOYSA-N
XLogP5.43
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.78
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-[(5-methylfuran-2-yl)methyl]-2-(trifluoromethyl)aniline
CID 28548305
N-[(5-bromofuran-2-yl)methyl]-4-chloro-2-(trifluoromethyl)aniline
CID 28534147
2,4,5-trifluoro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 55118351
5-bromo-2-chloro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 62913568
N-[(2-aminophenyl)methyl]-4-chloro-2-(trifluoromethyl)aniline
CID 66385827
4-chloro-N-[(2-methylphenyl)methyl]-2-(trifluoromethyl)aniline
CID 29045449
4-chloro-N-prop-2-ynyl-2-(trifluoromethyl)aniline
CID 62140302
4-chloro-N-[(2,5-dimethylphenyl)methyl]-2-(trifluoromethyl)aniline
CID 63419212
4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-(trifluoromethyl)benzonitrile
CID 64579967
3,5-difluoro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 43765070
4-chloro-N-[(1-methylpyrrol-2-yl)methyl]-2-(trifluoromethyl)aniline
CID 28877405
N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-6-(trifluoromethyl)pyridin-3-amine
CID 82810692

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-2-(trifluoromethyl)aniline?
The IUPAC name of 4-chloro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-2-(trifluoromethyl)aniline (CID 43760268) is 4-chloro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-chloro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-chloro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-2-(trifluoromethyl)aniline is CSCc1ccc(CNc2ccc(Cl)cc2C(F)(F)F)o1.
What is the InChIKey of 4-chloro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-2-(trifluoromethyl)aniline?
The InChIKey is DYZJCAJZGIXLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF3NOS/c1-21-8-11-4-3-10(20-11)7-19-13-5-2-9(15)6-12(13)14(16,17)18/h2-6,19H,7-8H2,1H3.
What are the key properties of 4-chloro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-2-(trifluoromethyl)aniline?
4-chloro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-2-(trifluoromethyl)aniline has a molecular weight of 335.78 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-2-(trifluoromethyl)aniline is sourced from PubChem (CID 43760268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).