N-[(5-chloro-2-fluorophenyl)methyl]-1-methylsulfanylbutan-2-amine

C12H17ClFNS — CID 115899865

IUPACN-[(5-chloro-2-fluorophenyl)methyl]-1-methylsulfanylbutan-2-amine
SMILESCCC(CSC)NCc1cc(Cl)ccc1F
InChIInChI=1S/C12H17ClFNS/c1-3-11(8-16-2)15-7-9-6-10(13)4-5-12(9)14/h4-6,11,15H,3,7-8H2,1-2H3
InChIKeyITMNUQYNVSZGOU-UHFFFAOYSA-N
MW261.79 g/mol
LogP3.71
Rot. Bonds6

About N-[(5-chloro-2-fluorophenyl)methyl]-1-methylsulfanylbutan-2-amine

N-[(5-chloro-2-fluorophenyl)methyl]-1-methylsulfanylbutan-2-amine (PubChem CID 115899865) has the molecular formula C12H17ClFNS and a molecular weight of 261.79 g/mol. Its IUPAC name is N-[(5-chloro-2-fluorophenyl)methyl]-1-methylsulfanylbutan-2-amine.

Molecular Properties

Compound NameN-[(5-chloro-2-fluorophenyl)methyl]-1-methylsulfanylbutan-2-amine
PubChem CID115899865
Molecular FormulaC12H17ClFNS
Molecular Weight261.79 g/mol
Exact Mass261.08
IUPAC NameN-[(5-chloro-2-fluorophenyl)methyl]-1-methylsulfanylbutan-2-amine
SMILESCCC(CSC)NCc1cc(Cl)ccc1F
InChIInChI=1S/C12H17ClFNS/c1-3-11(8-16-2)15-7-9-6-10(13)4-5-12(9)14/h4-6,11,15H,3,7-8H2,1-2H3
InChIKeyITMNUQYNVSZGOU-UHFFFAOYSA-N
XLogP3.71
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 ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[(5-chloro-2-fluorophenyl)methylamino]butan-1-ol
CID 96910013
1-(5-chloro-2-fluorophenyl)-N-ethyl-3-methylsulfanylpropan-2-amine
CID 103048614
N-[(5-chloro-2-fluorophenyl)methyl]-2-methylpentan-3-amine
CID 114842197
N-[(3-chlorophenyl)methyl]-1-methylsulfanylbutan-2-amine
CID 115900016
N-[(4-chloro-2-fluorophenyl)methyl]hexan-3-amine
CID 114842256
N-[(5-chloro-2-fluorophenyl)methyl]-4-methylhexan-2-amine
CID 114842422
1-(4-chloro-2-fluorophenyl)-N-ethyl-3-methylsulfanylpropan-2-amine
CID 114855538
N-[(3,5-difluorophenyl)methyl]-1-methylsulfanylbutan-2-amine
CID 115899776
N-[(2,5-difluorophenyl)methyl]hexan-3-amine
CID 62119463
(2R)-2-[(2,5-dichlorophenyl)methylamino]butan-1-ol
CID 96919096
2-chloro-6-[(1-methylsulfanylbutan-2-ylamino)methyl]phenol
CID 115908828
N-[(3-fluorophenyl)methyl]-1-methylsulfanylbutan-2-amine
CID 115900017

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-fluorophenyl)methyl]-1-methylsulfanylbutan-2-amine?
The IUPAC name of N-[(5-chloro-2-fluorophenyl)methyl]-1-methylsulfanylbutan-2-amine (CID 115899865) is N-[(5-chloro-2-fluorophenyl)methyl]-1-methylsulfanylbutan-2-amine.
What is the SMILES notation for N-[(5-chloro-2-fluorophenyl)methyl]-1-methylsulfanylbutan-2-amine?
The canonical SMILES for N-[(5-chloro-2-fluorophenyl)methyl]-1-methylsulfanylbutan-2-amine is CCC(CSC)NCc1cc(Cl)ccc1F.
What is the InChIKey of N-[(5-chloro-2-fluorophenyl)methyl]-1-methylsulfanylbutan-2-amine?
The InChIKey is ITMNUQYNVSZGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNS/c1-3-11(8-16-2)15-7-9-6-10(13)4-5-12(9)14/h4-6,11,15H,3,7-8H2,1-2H3.
What are the key properties of N-[(5-chloro-2-fluorophenyl)methyl]-1-methylsulfanylbutan-2-amine?
N-[(5-chloro-2-fluorophenyl)methyl]-1-methylsulfanylbutan-2-amine has a molecular weight of 261.79 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-fluorophenyl)methyl]-1-methylsulfanylbutan-2-amine is sourced from PubChem (CID 115899865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).