N-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-methylsulfanylpropan-1-amine

C12H17ClFNS — CID 63981738

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-methylsulfanylpropan-1-amine
SMILESCSCC(C)CNCc1c(F)cccc1Cl
InChIInChI=1S/C12H17ClFNS/c1-9(8-16-2)6-15-7-10-11(13)4-3-5-12(10)14/h3-5,9,15H,6-8H2,1-2H3
InChIKeyKIIICWDWCRZSFJ-UHFFFAOYSA-N
MW261.79 g/mol
LogP3.57
Rot. Bonds6

About N-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-methylsulfanylpropan-1-amine

N-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-methylsulfanylpropan-1-amine (PubChem CID 63981738) has the molecular formula C12H17ClFNS and a molecular weight of 261.79 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-methylsulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-methylsulfanylpropan-1-amine
PubChem CID63981738
Molecular FormulaC12H17ClFNS
Molecular Weight261.79 g/mol
Exact Mass261.08
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-methylsulfanylpropan-1-amine
SMILESCSCC(C)CNCc1c(F)cccc1Cl
InChIInChI=1S/C12H17ClFNS/c1-9(8-16-2)6-15-7-10-11(13)4-3-5-12(10)14/h3-5,9,15H,6-8H2,1-2H3
InChIKeyKIIICWDWCRZSFJ-UHFFFAOYSA-N
XLogP3.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.79
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-chloro-6-fluorophenyl)methyl]-2-methylpropan-1-amine;ethane
CID 142079135
N-[(2-chloro-6-fluorophenyl)methyl]-2,2-difluoroethanamine
CID 115405686
2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-3-methoxypropan-1-amine
CID 65024044
3-chloro-N-[(2,6-dichlorophenyl)methyl]-2-methylpropan-1-amine
CID 65037486
1-[2-[(2-chloro-6-fluorophenyl)methylamino]ethylamino]propan-2-ol;dihydrochloride
CID 17294846
N-[(2-chloro-6-fluorophenyl)methyl]-6-methylsulfanylhexan-1-amine
CID 114124984
4-[(2,6-dichlorophenyl)methylamino]-3-methylbutan-1-ol
CID 66089888
3-(2-chloro-6-fluorophenyl)-N,2-dimethylpropan-1-amine
CID 62531287
(2R)-N-[(2-chloro-6-fluorophenyl)methyl]butan-2-amine
CID 914011
1-chloro-2-(2-chloropropyl)-3-fluorobenzene
CID 63016068
[1-(2-chloro-6-fluorophenyl)-3-methylsulfanylpropan-2-yl]hydrazine
CID 105213730
N'-[(2-chloro-6-fluorophenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215446

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-methylsulfanylpropan-1-amine?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-methylsulfanylpropan-1-amine (CID 63981738) is N-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-methylsulfanylpropan-1-amine.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-methylsulfanylpropan-1-amine?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-methylsulfanylpropan-1-amine is CSCC(C)CNCc1c(F)cccc1Cl.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-methylsulfanylpropan-1-amine?
The InChIKey is KIIICWDWCRZSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNS/c1-9(8-16-2)6-15-7-10-11(13)4-3-5-12(10)14/h3-5,9,15H,6-8H2,1-2H3.
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-methylsulfanylpropan-1-amine?
N-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-methylsulfanylpropan-1-amine has a molecular weight of 261.79 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-methylsulfanylpropan-1-amine is sourced from PubChem (CID 63981738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).