4-(difluoromethylsulfanyl)-N-[(4-ethoxyphenyl)methyl]aniline

C16H17F2NOS — CID 43229242

IUPAC4-(difluoromethylsulfanyl)-N-[(4-ethoxyphenyl)methyl]aniline
SMILESCCOc1ccc(CNc2ccc(SC(F)F)cc2)cc1
InChIInChI=1S/C16H17F2NOS/c1-2-20-14-7-3-12(4-8-14)11-19-13-5-9-15(10-6-13)21-16(17)18/h3-10,16,19H,2,11H2,1H3
InChIKeyJSEYDTNFBWWFQP-UHFFFAOYSA-N
MW309.38 g/mol
LogP5.01
Rot. Bonds7

About 4-(difluoromethylsulfanyl)-N-[(4-ethoxyphenyl)methyl]aniline

4-(difluoromethylsulfanyl)-N-[(4-ethoxyphenyl)methyl]aniline (PubChem CID 43229242) has the molecular formula C16H17F2NOS and a molecular weight of 309.38 g/mol. Its IUPAC name is 4-(difluoromethylsulfanyl)-N-[(4-ethoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name4-(difluoromethylsulfanyl)-N-[(4-ethoxyphenyl)methyl]aniline
PubChem CID43229242
Molecular FormulaC16H17F2NOS
Molecular Weight309.38 g/mol
Exact Mass309.10
IUPAC Name4-(difluoromethylsulfanyl)-N-[(4-ethoxyphenyl)methyl]aniline
SMILESCCOc1ccc(CNc2ccc(SC(F)F)cc2)cc1
InChIInChI=1S/C16H17F2NOS/c1-2-20-14-7-3-12(4-8-14)11-19-13-5-9-15(10-6-13)21-16(17)18/h3-10,16,19H,2,11H2,1H3
InChIKeyJSEYDTNFBWWFQP-UHFFFAOYSA-N
XLogP5.01
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.38
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-ethoxyanilino)methyl]phenol
CID 3271066
N-[(4-methylsulfanylphenyl)methyl]-4-propoxyaniline
CID 62327458
4-ethoxy-N-[[4-[(4-ethoxyanilino)methyl]-3-fluorophenyl]methyl]aniline
CID 132991407
4-(difluoromethylsulfanyl)-N-(thiophen-3-ylmethyl)aniline
CID 43673080
N-[(3-chloro-4-fluorophenyl)methyl]-4-(difluoromethylsulfanyl)aniline
CID 81146194
N-[(4-ethoxyphenyl)methyl]-3-methylsulfanylaniline
CID 828986
4-fluoro-N-[(4-propoxyphenyl)methyl]aniline
CID 40650179
4-ethyl-N-[(4-prop-2-enoxyphenyl)methyl]aniline
CID 29045466
4-(difluoromethylsulfanyl)-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 66412293
(3S)-1-[4-(difluoromethylsulfanyl)phenyl]-3-(4-ethoxyanilino)pyrrolidine-2,5-dione
CID 2242272
N-[(4-butoxyphenyl)methyl]-4-hexoxyaniline
CID 54798833
4-heptoxy-N-[(4-heptoxyphenyl)methyl]aniline
CID 54799653

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfanyl)-N-[(4-ethoxyphenyl)methyl]aniline?
The IUPAC name of 4-(difluoromethylsulfanyl)-N-[(4-ethoxyphenyl)methyl]aniline (CID 43229242) is 4-(difluoromethylsulfanyl)-N-[(4-ethoxyphenyl)methyl]aniline.
What is the SMILES notation for 4-(difluoromethylsulfanyl)-N-[(4-ethoxyphenyl)methyl]aniline?
The canonical SMILES for 4-(difluoromethylsulfanyl)-N-[(4-ethoxyphenyl)methyl]aniline is CCOc1ccc(CNc2ccc(SC(F)F)cc2)cc1.
What is the InChIKey of 4-(difluoromethylsulfanyl)-N-[(4-ethoxyphenyl)methyl]aniline?
The InChIKey is JSEYDTNFBWWFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2NOS/c1-2-20-14-7-3-12(4-8-14)11-19-13-5-9-15(10-6-13)21-16(17)18/h3-10,16,19H,2,11H2,1H3.
What are the key properties of 4-(difluoromethylsulfanyl)-N-[(4-ethoxyphenyl)methyl]aniline?
4-(difluoromethylsulfanyl)-N-[(4-ethoxyphenyl)methyl]aniline has a molecular weight of 309.38 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfanyl)-N-[(4-ethoxyphenyl)methyl]aniline is sourced from PubChem (CID 43229242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).