(1S)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-N-(2-piperidin-1-ylethyl)ethanamine

C17H26F2N2OS — CID 124572393

IUPAC(1S)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-N-(2-piperidin-1-ylethyl)ethanamine
SMILESCOc1cc([C@H](C)NCCN2CCCCC2)ccc1SC(F)F
InChIInChI=1S/C17H26F2N2OS/c1-13(20-8-11-21-9-4-3-5-10-21)14-6-7-16(23-17(18)19)15(12-14)22-2/h6-7,12-13,17,20H,3-5,8-11H2,1-2H3/t13-/m0/s1
InChIKeyLFIHOMMHUZROBY-ZDUSSCGKSA-N
MW344.47 g/mol
LogP4.15
Rot. Bonds8

About (1S)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-N-(2-piperidin-1-ylethyl)ethanamine

(1S)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-N-(2-piperidin-1-ylethyl)ethanamine (PubChem CID 124572393) has the molecular formula C17H26F2N2OS and a molecular weight of 344.47 g/mol. Its IUPAC name is (1S)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-N-(2-piperidin-1-ylethyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-N-(2-piperidin-1-ylethyl)ethanamine
PubChem CID124572393
Molecular FormulaC17H26F2N2OS
Molecular Weight344.47 g/mol
Exact Mass344.17
IUPAC Name(1S)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-N-(2-piperidin-1-ylethyl)ethanamine
SMILESCOc1cc([C@H](C)NCCN2CCCCC2)ccc1SC(F)F
InChIInChI=1S/C17H26F2N2OS/c1-13(20-8-11-21-9-4-3-5-10-21)14-6-7-16(23-17(18)19)15(12-14)22-2/h6-7,12-13,17,20H,3-5,8-11H2,1-2H3/t13-/m0/s1
InChIKeyLFIHOMMHUZROBY-ZDUSSCGKSA-N
XLogP4.15
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.47
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dichlorophenyl)-N-(2-piperidin-1-ylethyl)ethanamine
CID 60694801
1-naphthalen-2-yl-N-(2-piperidin-1-ylethyl)ethanamine
CID 60694800
1-(2-methoxy-5-methylphenyl)-N-(2-piperidin-1-ylethyl)ethanamine
CID 60695784
1-(3-fluoro-4-methoxyphenyl)-N-(2-thiomorpholin-4-ylethyl)ethanamine
CID 103783201
1-[3-(difluoromethoxy)phenyl]-N-(2-pyrrolidin-1-ylethyl)ethanamine
CID 43203420
(1S)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 97231637
N-[2-(azepan-1-yl)ethyl]-1-(4-ethylphenyl)ethanamine
CID 61239798
N-[2-(azepan-1-yl)ethyl]-1-(3,4-dimethoxyphenyl)propan-2-amine
CID 119164926
N-[(1R)-1-(3-methoxyphenyl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 28657976
1-[3-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-N-methylethanamine
CID 61493746
N-[1-(3,4-dimethoxyphenyl)ethyl]-1-pyrrolidin-1-ylpropan-2-amine
CID 61471655
(3S)-3-[[(1S)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]ethyl]amino]piperidin-2-one
CID 97231099

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-N-(2-piperidin-1-ylethyl)ethanamine?
The IUPAC name of (1S)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-N-(2-piperidin-1-ylethyl)ethanamine (CID 124572393) is (1S)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-N-(2-piperidin-1-ylethyl)ethanamine.
What is the SMILES notation for (1S)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-N-(2-piperidin-1-ylethyl)ethanamine?
The canonical SMILES for (1S)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-N-(2-piperidin-1-ylethyl)ethanamine is COc1cc([C@H](C)NCCN2CCCCC2)ccc1SC(F)F.
What is the InChIKey of (1S)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-N-(2-piperidin-1-ylethyl)ethanamine?
The InChIKey is LFIHOMMHUZROBY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H26F2N2OS/c1-13(20-8-11-21-9-4-3-5-10-21)14-6-7-16(23-17(18)19)15(12-14)22-2/h6-7,12-13,17,20H,3-5,8-11H2,1-2H3/t13-/m0/s1.
What are the key properties of (1S)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-N-(2-piperidin-1-ylethyl)ethanamine?
(1S)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-N-(2-piperidin-1-ylethyl)ethanamine has a molecular weight of 344.47 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-N-(2-piperidin-1-ylethyl)ethanamine is sourced from PubChem (CID 124572393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).