2-[3-(difluoromethoxy)-4-methoxyphenyl]-2-thiomorpholin-4-ylethanamine

C14H20F2N2O2S — CID 43105259

IUPAC2-[3-(difluoromethoxy)-4-methoxyphenyl]-2-thiomorpholin-4-ylethanamine
SMILESCOc1ccc(C(CN)N2CCSCC2)cc1OC(F)F
InChIInChI=1S/C14H20F2N2O2S/c1-19-12-3-2-10(8-13(12)20-14(15)16)11(9-17)18-4-6-21-7-5-18/h2-3,8,11,14H,4-7,9,17H2,1H3
InChIKeyNFTWYRRCPKETDN-UHFFFAOYSA-N
MW318.39 g/mol
LogP2.35
Rot. Bonds6

About 2-[3-(difluoromethoxy)-4-methoxyphenyl]-2-thiomorpholin-4-ylethanamine

2-[3-(difluoromethoxy)-4-methoxyphenyl]-2-thiomorpholin-4-ylethanamine (PubChem CID 43105259) has the molecular formula C14H20F2N2O2S and a molecular weight of 318.39 g/mol. Its IUPAC name is 2-[3-(difluoromethoxy)-4-methoxyphenyl]-2-thiomorpholin-4-ylethanamine.

Molecular Properties

Compound Name2-[3-(difluoromethoxy)-4-methoxyphenyl]-2-thiomorpholin-4-ylethanamine
PubChem CID43105259
Molecular FormulaC14H20F2N2O2S
Molecular Weight318.39 g/mol
Exact Mass318.12
IUPAC Name2-[3-(difluoromethoxy)-4-methoxyphenyl]-2-thiomorpholin-4-ylethanamine
SMILESCOc1ccc(C(CN)N2CCSCC2)cc1OC(F)F
InChIInChI=1S/C14H20F2N2O2S/c1-19-12-3-2-10(8-13(12)20-14(15)16)11(9-17)18-4-6-21-7-5-18/h2-3,8,11,14H,4-7,9,17H2,1H3
InChIKeyNFTWYRRCPKETDN-UHFFFAOYSA-N
XLogP2.35
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(azepan-1-yl)-2-(3,4-dimethoxyphenyl)ethanamine
CID 9161144
2-(3,4-dimethoxyphenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanamine
CID 43581296
2-(3-chloro-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanamine
CID 65021681
2-(3-fluoro-4-methoxyphenyl)-2-(4-methoxypiperidin-1-yl)ethanamine
CID 65096664
(2S)-2-amino-2-[3-(difluoromethoxy)-4-methoxyphenyl]ethanol
CID 66514880
2-(3,4-dimethoxyphenyl)-2-(2-methylpyrrolidin-1-yl)ethanamine
CID 54882022
2-(3-chloro-4-methoxyphenyl)-2-morpholin-4-ylethanamine
CID 65021633
2-[3-methoxy-4-(2-methylpropoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethanamine
CID 83979728
2-[4-(difluoromethoxy)phenyl]-2-pyrrolidin-1-ylethanamine
CID 16790891
2-(3-chloro-4-methoxyphenyl)-2-(4-ethylpiperazin-1-yl)ethanamine
CID 65021916
1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]piperidine
CID 92967700
(3R)-1-[(1R)-2-amino-1-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 124747076

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethoxy)-4-methoxyphenyl]-2-thiomorpholin-4-ylethanamine?
The IUPAC name of 2-[3-(difluoromethoxy)-4-methoxyphenyl]-2-thiomorpholin-4-ylethanamine (CID 43105259) is 2-[3-(difluoromethoxy)-4-methoxyphenyl]-2-thiomorpholin-4-ylethanamine.
What is the SMILES notation for 2-[3-(difluoromethoxy)-4-methoxyphenyl]-2-thiomorpholin-4-ylethanamine?
The canonical SMILES for 2-[3-(difluoromethoxy)-4-methoxyphenyl]-2-thiomorpholin-4-ylethanamine is COc1ccc(C(CN)N2CCSCC2)cc1OC(F)F.
What is the InChIKey of 2-[3-(difluoromethoxy)-4-methoxyphenyl]-2-thiomorpholin-4-ylethanamine?
The InChIKey is NFTWYRRCPKETDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2O2S/c1-19-12-3-2-10(8-13(12)20-14(15)16)11(9-17)18-4-6-21-7-5-18/h2-3,8,11,14H,4-7,9,17H2,1H3.
What are the key properties of 2-[3-(difluoromethoxy)-4-methoxyphenyl]-2-thiomorpholin-4-ylethanamine?
2-[3-(difluoromethoxy)-4-methoxyphenyl]-2-thiomorpholin-4-ylethanamine has a molecular weight of 318.39 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethoxy)-4-methoxyphenyl]-2-thiomorpholin-4-ylethanamine is sourced from PubChem (CID 43105259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).