N-[[4-fluoro-3-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methyl]ethanamine

C14H21FN2OS — CID 107454554

IUPACN-[[4-fluoro-3-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(F)c(CN2CCS(=O)CC2)c1
InChIInChI=1S/C14H21FN2OS/c1-2-16-10-12-3-4-14(15)13(9-12)11-17-5-7-19(18)8-6-17/h3-4,9,16H,2,5-8,10-11H2,1H3
InChIKeyXXWHCMRCVNPRJP-UHFFFAOYSA-N
MW284.40 g/mol
LogP1.50
Rot. Bonds5

About N-[[4-fluoro-3-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methyl]ethanamine

N-[[4-fluoro-3-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methyl]ethanamine (PubChem CID 107454554) has the molecular formula C14H21FN2OS and a molecular weight of 284.40 g/mol. Its IUPAC name is N-[[4-fluoro-3-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-fluoro-3-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methyl]ethanamine
PubChem CID107454554
Molecular FormulaC14H21FN2OS
Molecular Weight284.40 g/mol
Exact Mass284.14
IUPAC NameN-[[4-fluoro-3-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(F)c(CN2CCS(=O)CC2)c1
InChIInChI=1S/C14H21FN2OS/c1-2-16-10-12-3-4-14(15)13(9-12)11-17-5-7-19(18)8-6-17/h3-4,9,16H,2,5-8,10-11H2,1H3
InChIKeyXXWHCMRCVNPRJP-UHFFFAOYSA-N
XLogP1.50
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-fluoro-3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenyl]methyl]ethanamine
CID 107455773
N-[[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylpropan-1-amine
CID 107453759
N-[[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]ethanamine
CID 54977464
N-[[4-fluoro-3-(imidazol-1-ylmethyl)phenyl]methyl]ethanamine
CID 107456470
1-[4-fluoro-3-(thiomorpholin-4-ylmethyl)phenyl]-N-methylmethanamine
CID 107454021
1-[3-[(4-ethylpiperidin-1-yl)methyl]-4-fluorophenyl]-N-methylmethanamine
CID 107453627
N-[(3,4-difluorophenyl)methyl]ethanamine
CID 24690340
methyl 2-[4-hydroxy-3-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]acetate
CID 143592740
N-[(4-fluoro-3-pyrrolidin-1-ylphenyl)methyl]ethanamine
CID 84753474
N-[[4-fluoro-3-(thiomorpholin-4-ylmethyl)phenyl]methyl]-2-methylpropan-2-amine
CID 107454016
N-[[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]cyclopropanamine
CID 107453756
1-[3-(8-azaspiro[4.5]decan-8-ylmethyl)-4-fluorophenyl]-N-methylmethanamine
CID 107454972

Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-3-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methyl]ethanamine?
The IUPAC name of N-[[4-fluoro-3-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methyl]ethanamine (CID 107454554) is N-[[4-fluoro-3-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-fluoro-3-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[4-fluoro-3-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methyl]ethanamine is CCNCc1ccc(F)c(CN2CCS(=O)CC2)c1.
What is the InChIKey of N-[[4-fluoro-3-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methyl]ethanamine?
The InChIKey is XXWHCMRCVNPRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2OS/c1-2-16-10-12-3-4-14(15)13(9-12)11-17-5-7-19(18)8-6-17/h3-4,9,16H,2,5-8,10-11H2,1H3.
What are the key properties of N-[[4-fluoro-3-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methyl]ethanamine?
N-[[4-fluoro-3-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methyl]ethanamine has a molecular weight of 284.40 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-3-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methyl]ethanamine is sourced from PubChem (CID 107454554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).