[3-(3,3-difluorobutylsulfanyl)phenyl]methanamine

C11H15F2NS — CID 84694932

IUPAC[3-(3,3-difluorobutylsulfanyl)phenyl]methanamine
SMILESCC(F)(F)CCSc1cccc(CN)c1
InChIInChI=1S/C11H15F2NS/c1-11(12,13)5-6-15-10-4-2-3-9(7-10)8-14/h2-4,7H,5-6,8,14H2,1H3
InChIKeyBRQWKEBVLVTXPL-UHFFFAOYSA-N
MW231.31 g/mol
LogP3.28
Rot. Bonds5

About [3-(3,3-difluorobutylsulfanyl)phenyl]methanamine

[3-(3,3-difluorobutylsulfanyl)phenyl]methanamine (PubChem CID 84694932) has the molecular formula C11H15F2NS and a molecular weight of 231.31 g/mol. Its IUPAC name is [3-(3,3-difluorobutylsulfanyl)phenyl]methanamine.

Molecular Properties

Compound Name[3-(3,3-difluorobutylsulfanyl)phenyl]methanamine
PubChem CID84694932
Molecular FormulaC11H15F2NS
Molecular Weight231.31 g/mol
Exact Mass231.09
IUPAC Name[3-(3,3-difluorobutylsulfanyl)phenyl]methanamine
SMILESCC(F)(F)CCSc1cccc(CN)c1
InChIInChI=1S/C11H15F2NS/c1-11(12,13)5-6-15-10-4-2-3-9(7-10)8-14/h2-4,7H,5-6,8,14H2,1H3
InChIKeyBRQWKEBVLVTXPL-UHFFFAOYSA-N
XLogP3.28
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.31
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[3-(3-fluoro-3-methylbutyl)sulfanylphenyl]methanamine
CID 84691373
[3-(2,2-difluoropropylsulfanyl)phenyl]methanamine
CID 84683032
3-(3,3-difluorobutylsulfanyl)aniline
CID 84683028
(3-propylsulfanylphenyl)methanamine
CID 66356001
[3-(2-ethylsulfonylethylsulfanyl)phenyl]methanamine
CID 66354536
2-[3-(aminomethyl)phenyl]sulfanyl-N,N-diethylethanamine
CID 66354101
2-methyl-N-[[3-(3,3,3-trifluoropropylsulfanyl)phenyl]methyl]propan-2-amine
CID 66346953
[3-(2-fluoropropylsulfanyl)phenyl]methanamine
CID 84669018
3-[3-(aminomethyl)phenyl]sulfanyl-1,1,1-trifluoropropan-2-ol
CID 66354542
[3-[(2,6-difluorophenyl)methylsulfanyl]phenyl]methanamine
CID 114934314
[3-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]methanamine
CID 66354106
N-[[3-(3,3-dimethylbutylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine
CID 66347136

Frequently Asked Questions

What is the IUPAC name of [3-(3,3-difluorobutylsulfanyl)phenyl]methanamine?
The IUPAC name of [3-(3,3-difluorobutylsulfanyl)phenyl]methanamine (CID 84694932) is [3-(3,3-difluorobutylsulfanyl)phenyl]methanamine.
What is the SMILES notation for [3-(3,3-difluorobutylsulfanyl)phenyl]methanamine?
The canonical SMILES for [3-(3,3-difluorobutylsulfanyl)phenyl]methanamine is CC(F)(F)CCSc1cccc(CN)c1.
What is the InChIKey of [3-(3,3-difluorobutylsulfanyl)phenyl]methanamine?
The InChIKey is BRQWKEBVLVTXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2NS/c1-11(12,13)5-6-15-10-4-2-3-9(7-10)8-14/h2-4,7H,5-6,8,14H2,1H3.
What are the key properties of [3-(3,3-difluorobutylsulfanyl)phenyl]methanamine?
[3-(3,3-difluorobutylsulfanyl)phenyl]methanamine has a molecular weight of 231.31 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,3-difluorobutylsulfanyl)phenyl]methanamine is sourced from PubChem (CID 84694932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).