4-(difluoromethylsulfanyl)-N-(1H-indol-3-ylmethyl)aniline

C16H14F2N2S — CID 60678344

IUPAC4-(difluoromethylsulfanyl)-N-(1H-indol-3-ylmethyl)aniline
SMILESFC(F)Sc1ccc(NCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C16H14F2N2S/c17-16(18)21-13-7-5-12(6-8-13)19-9-11-10-20-15-4-2-1-3-14(11)15/h1-8,10,16,19-20H,9H2
InChIKeyWMDNMWCKIMNEMF-UHFFFAOYSA-N
MW304.37 g/mol
LogP5.09
Rot. Bonds5

About 4-(difluoromethylsulfanyl)-N-(1H-indol-3-ylmethyl)aniline

4-(difluoromethylsulfanyl)-N-(1H-indol-3-ylmethyl)aniline (PubChem CID 60678344) has the molecular formula C16H14F2N2S and a molecular weight of 304.37 g/mol. Its IUPAC name is 4-(difluoromethylsulfanyl)-N-(1H-indol-3-ylmethyl)aniline.

Molecular Properties

Compound Name4-(difluoromethylsulfanyl)-N-(1H-indol-3-ylmethyl)aniline
PubChem CID60678344
Molecular FormulaC16H14F2N2S
Molecular Weight304.37 g/mol
Exact Mass304.08
IUPAC Name4-(difluoromethylsulfanyl)-N-(1H-indol-3-ylmethyl)aniline
SMILESFC(F)Sc1ccc(NCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C16H14F2N2S/c17-16(18)21-13-7-5-12(6-8-13)19-9-11-10-20-15-4-2-1-3-14(11)15/h1-8,10,16,19-20H,9H2
InChIKeyWMDNMWCKIMNEMF-UHFFFAOYSA-N
XLogP5.09
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.37
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N-(1H-indol-3-ylmethyl)aniline
CID 672214
2-[4-(1H-indol-3-ylmethylamino)phenyl]acetonitrile
CID 60681635
N-(1H-indol-3-ylmethyl)-4-propoxyaniline
CID 62327281
2-fluoro-5-(1H-indol-3-ylmethylamino)benzonitrile
CID 62326498
3-fluoro-N-(1H-indol-3-ylmethyl)-4-methoxyaniline
CID 60980784
4-fluoro-N-(1H-indol-3-ylmethyl)-3-methoxyaniline
CID 114838759
N-(1H-indol-3-ylmethyl)-1-benzothiophen-5-amine
CID 60981068
4-(difluoromethylsulfanyl)-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)aniline
CID 63311967
1-N-[2-(1H-indol-3-yl)ethyl]-4-N-(pyridin-4-ylmethyl)benzene-1,4-diamine
CID 59555658
3-bromo-N-(1H-indol-3-ylmethyl)-5-methylaniline
CID 107582123
4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-N-(1H-indol-3-ylmethyl)aniline
CID 71764616
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 3959526

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfanyl)-N-(1H-indol-3-ylmethyl)aniline?
The IUPAC name of 4-(difluoromethylsulfanyl)-N-(1H-indol-3-ylmethyl)aniline (CID 60678344) is 4-(difluoromethylsulfanyl)-N-(1H-indol-3-ylmethyl)aniline.
What is the SMILES notation for 4-(difluoromethylsulfanyl)-N-(1H-indol-3-ylmethyl)aniline?
The canonical SMILES for 4-(difluoromethylsulfanyl)-N-(1H-indol-3-ylmethyl)aniline is FC(F)Sc1ccc(NCc2c[nH]c3ccccc23)cc1.
What is the InChIKey of 4-(difluoromethylsulfanyl)-N-(1H-indol-3-ylmethyl)aniline?
The InChIKey is WMDNMWCKIMNEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2S/c17-16(18)21-13-7-5-12(6-8-13)19-9-11-10-20-15-4-2-1-3-14(11)15/h1-8,10,16,19-20H,9H2.
What are the key properties of 4-(difluoromethylsulfanyl)-N-(1H-indol-3-ylmethyl)aniline?
4-(difluoromethylsulfanyl)-N-(1H-indol-3-ylmethyl)aniline has a molecular weight of 304.37 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfanyl)-N-(1H-indol-3-ylmethyl)aniline is sourced from PubChem (CID 60678344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).