3,5-difluoro-4-(quinolin-6-ylmethylsulfanyl)aniline

C16H12F2N2S — CID 61359856

IUPAC3,5-difluoro-4-(quinolin-6-ylmethylsulfanyl)aniline
SMILESNc1cc(F)c(SCc2ccc3ncccc3c2)c(F)c1
InChIInChI=1S/C16H12F2N2S/c17-13-7-12(19)8-14(18)16(13)21-9-10-3-4-15-11(6-10)2-1-5-20-15/h1-8H,9,19H2
InChIKeyIPEQXBBZOBGXHB-UHFFFAOYSA-N
MW302.35 g/mol
LogP4.39
Rot. Bonds3

About 3,5-difluoro-4-(quinolin-6-ylmethylsulfanyl)aniline

3,5-difluoro-4-(quinolin-6-ylmethylsulfanyl)aniline (PubChem CID 61359856) has the molecular formula C16H12F2N2S and a molecular weight of 302.35 g/mol. Its IUPAC name is 3,5-difluoro-4-(quinolin-6-ylmethylsulfanyl)aniline.

Molecular Properties

Compound Name3,5-difluoro-4-(quinolin-6-ylmethylsulfanyl)aniline
PubChem CID61359856
Molecular FormulaC16H12F2N2S
Molecular Weight302.35 g/mol
Exact Mass302.07
IUPAC Name3,5-difluoro-4-(quinolin-6-ylmethylsulfanyl)aniline
SMILESNc1cc(F)c(SCc2ccc3ncccc3c2)c(F)c1
InChIInChI=1S/C16H12F2N2S/c17-13-7-12(19)8-14(18)16(13)21-9-10-3-4-15-11(6-10)2-1-5-20-15/h1-8H,9,19H2
InChIKeyIPEQXBBZOBGXHB-UHFFFAOYSA-N
XLogP4.39
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-(quinolin-6-ylmethylsulfanyl)aniline
CID 79142489
4-[(3,4-dichlorophenyl)methylsulfanyl]-3,5-difluoroaniline
CID 63462164
4-(quinolin-6-ylmethylsulfanyl)pyridin-3-amine
CID 43300080
[5-(quinolin-6-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine
CID 102630181
3,5-difluoro-4-(quinolin-2-ylmethylsulfanyl)aniline
CID 61359855
2-methyl-1-(quinolin-6-ylmethylsulfanyl)propan-2-amine
CID 66222730
3-N-ethyl-3-N-(quinolin-6-ylmethyl)benzene-1,3-diamine
CID 63229505
3-(quinolin-6-ylmethyl)pyridin-2-amine
CID 81223845
N-methyl-1-[3-(quinolin-6-ylmethylsulfanyl)phenyl]methanamine
CID 66353702
4-[[methyl(quinolin-6-ylmethyl)amino]methyl]aniline
CID 43458332
3-[(4-amino-2,6-difluorophenyl)sulfanylmethyl]benzonitrile
CID 61360205
3,3-dimethyl-4-quinolin-6-ylbutan-1-amine
CID 116997321

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(quinolin-6-ylmethylsulfanyl)aniline?
The IUPAC name of 3,5-difluoro-4-(quinolin-6-ylmethylsulfanyl)aniline (CID 61359856) is 3,5-difluoro-4-(quinolin-6-ylmethylsulfanyl)aniline.
What is the SMILES notation for 3,5-difluoro-4-(quinolin-6-ylmethylsulfanyl)aniline?
The canonical SMILES for 3,5-difluoro-4-(quinolin-6-ylmethylsulfanyl)aniline is Nc1cc(F)c(SCc2ccc3ncccc3c2)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-(quinolin-6-ylmethylsulfanyl)aniline?
The InChIKey is IPEQXBBZOBGXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N2S/c17-13-7-12(19)8-14(18)16(13)21-9-10-3-4-15-11(6-10)2-1-5-20-15/h1-8H,9,19H2.
What are the key properties of 3,5-difluoro-4-(quinolin-6-ylmethylsulfanyl)aniline?
3,5-difluoro-4-(quinolin-6-ylmethylsulfanyl)aniline has a molecular weight of 302.35 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(quinolin-6-ylmethylsulfanyl)aniline is sourced from PubChem (CID 61359856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).