N-[[3-(difluoromethyl)phenyl]methyl]-2-thiomorpholin-4-ylethanamine

C14H20F2N2S — CID 106324814

IUPACN-[[3-(difluoromethyl)phenyl]methyl]-2-thiomorpholin-4-ylethanamine
SMILESFC(F)c1cccc(CNCCN2CCSCC2)c1
InChIInChI=1S/C14H20F2N2S/c15-14(16)13-3-1-2-12(10-13)11-17-4-5-18-6-8-19-9-7-18/h1-3,10,14,17H,4-9,11H2
InChIKeyBBYZEZKHNONWKG-UHFFFAOYSA-N
MW286.39 g/mol
LogP2.76
Rot. Bonds6

About N-[[3-(difluoromethyl)phenyl]methyl]-2-thiomorpholin-4-ylethanamine

N-[[3-(difluoromethyl)phenyl]methyl]-2-thiomorpholin-4-ylethanamine (PubChem CID 106324814) has the molecular formula C14H20F2N2S and a molecular weight of 286.39 g/mol. Its IUPAC name is N-[[3-(difluoromethyl)phenyl]methyl]-2-thiomorpholin-4-ylethanamine.

Molecular Properties

Compound NameN-[[3-(difluoromethyl)phenyl]methyl]-2-thiomorpholin-4-ylethanamine
PubChem CID106324814
Molecular FormulaC14H20F2N2S
Molecular Weight286.39 g/mol
Exact Mass286.13
IUPAC NameN-[[3-(difluoromethyl)phenyl]methyl]-2-thiomorpholin-4-ylethanamine
SMILESFC(F)c1cccc(CNCCN2CCSCC2)c1
InChIInChI=1S/C14H20F2N2S/c15-14(16)13-3-1-2-12(10-13)11-17-4-5-18-6-8-19-9-7-18/h1-3,10,14,17H,4-9,11H2
InChIKeyBBYZEZKHNONWKG-UHFFFAOYSA-N
XLogP2.76
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.39
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(difluoromethyl)phenyl]methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 115526640
2-methyl-N-[[3-(2-thiomorpholin-4-ylethoxy)phenyl]methyl]propan-1-amine
CID 62418261
4-[[3-(difluoromethyl)phenyl]methylamino]butan-2-ol
CID 115526556
3-phenyl-N-(2-thiomorpholin-4-ylethyl)butan-1-amine
CID 107095351
2-cyclopentyl-N-[[3-(difluoromethyl)phenyl]methyl]ethanamine
CID 113328709
1-(3-bromophenyl)-2-(2-thiomorpholin-4-ylethylamino)ethanol
CID 106325635
N-[(1-methylpyrrol-3-yl)methyl]-2-thiomorpholin-4-ylethanamine
CID 115867950
N-[[4-(difluoromethyl)phenyl]methyl]-2-morpholin-4-ylethanamine
CID 115523459
N-[[3-(difluoromethyl)phenyl]methyl]-2-thiophen-3-ylethanamine
CID 115526406
N-[(3-fluoro-4-nitrophenyl)methyl]-2-thiomorpholin-4-ylethanamine
CID 106325523
N-[[3-(difluoromethyl)phenyl]methyl]-2-methyl-3-piperidin-1-ylpropan-1-amine
CID 115526373
N-[[3-(difluoromethyl)phenyl]methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 114187455

Frequently Asked Questions

What is the IUPAC name of N-[[3-(difluoromethyl)phenyl]methyl]-2-thiomorpholin-4-ylethanamine?
The IUPAC name of N-[[3-(difluoromethyl)phenyl]methyl]-2-thiomorpholin-4-ylethanamine (CID 106324814) is N-[[3-(difluoromethyl)phenyl]methyl]-2-thiomorpholin-4-ylethanamine.
What is the SMILES notation for N-[[3-(difluoromethyl)phenyl]methyl]-2-thiomorpholin-4-ylethanamine?
The canonical SMILES for N-[[3-(difluoromethyl)phenyl]methyl]-2-thiomorpholin-4-ylethanamine is FC(F)c1cccc(CNCCN2CCSCC2)c1.
What is the InChIKey of N-[[3-(difluoromethyl)phenyl]methyl]-2-thiomorpholin-4-ylethanamine?
The InChIKey is BBYZEZKHNONWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2S/c15-14(16)13-3-1-2-12(10-13)11-17-4-5-18-6-8-19-9-7-18/h1-3,10,14,17H,4-9,11H2.
What are the key properties of N-[[3-(difluoromethyl)phenyl]methyl]-2-thiomorpholin-4-ylethanamine?
N-[[3-(difluoromethyl)phenyl]methyl]-2-thiomorpholin-4-ylethanamine has a molecular weight of 286.39 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(difluoromethyl)phenyl]methyl]-2-thiomorpholin-4-ylethanamine is sourced from PubChem (CID 106324814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).