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

C12H17ClFNS — CID 102615967

IUPACN-[(2-chloro-5-fluorophenyl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine
SMILESCSC(C)(C)CNCc1cc(F)ccc1Cl
InChIInChI=1S/C12H17ClFNS/c1-12(2,16-3)8-15-7-9-6-10(14)4-5-11(9)13/h4-6,15H,7-8H2,1-3H3
InChIKeyNRLRPFIIUNKLFS-UHFFFAOYSA-N
MW261.79 g/mol
LogP3.71
Rot. Bonds5

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

N-[(2-chloro-5-fluorophenyl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine (PubChem CID 102615967) has the molecular formula C12H17ClFNS and a molecular weight of 261.79 g/mol. Its IUPAC name is N-[(2-chloro-5-fluorophenyl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-5-fluorophenyl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine
PubChem CID102615967
Molecular FormulaC12H17ClFNS
Molecular Weight261.79 g/mol
Exact Mass261.08
IUPAC NameN-[(2-chloro-5-fluorophenyl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine
SMILESCSC(C)(C)CNCc1cc(F)ccc1Cl
InChIInChI=1S/C12H17ClFNS/c1-12(2,16-3)8-15-7-9-6-10(14)4-5-11(9)13/h4-6,15H,7-8H2,1-3H3
InChIKeyNRLRPFIIUNKLFS-UHFFFAOYSA-N
XLogP3.71
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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

N-[(2-chloro-5-fluorophenyl)methyl]-2,2-dimethylpropan-1-amine
CID 102615547
N-[(5-fluoro-2-methylphenyl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine
CID 115968232
N-[(2-chloro-5-fluorophenyl)methyl]-2,2-dimethylbutan-1-amine
CID 103461305
1-[(2-chloro-5-fluorophenyl)methylamino]-2-methylbutan-2-ol
CID 102615748
N-[(2-chloro-5-fluorophenyl)methyl]-3,3-dimethylbutan-1-amine
CID 102616001
N-[(2,4-dichlorophenyl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine
CID 115664557
N-[(2-chloro-5-fluorophenyl)methyl]prop-2-yn-1-amine
CID 102615324
3-[(2-chloro-5-fluorophenyl)methylamino]-2,2-difluoropropan-1-ol
CID 106175909
N-[(2-chloro-5-fluorophenyl)methyl]-2,2,3,3-tetrafluoropropan-1-amine
CID 106291281
2-chloro-N-[(2-chloro-5-fluorophenyl)methyl]propan-1-amine
CID 102620150
2-bromo-N-[(2-chloro-5-fluorophenyl)methyl]ethanamine
CID 102620250
1-[(2-chloro-5-fluorophenyl)methylamino]butan-2-ol
CID 102615984

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-fluorophenyl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine?
The IUPAC name of N-[(2-chloro-5-fluorophenyl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine (CID 102615967) is N-[(2-chloro-5-fluorophenyl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine.
What is the SMILES notation for N-[(2-chloro-5-fluorophenyl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine?
The canonical SMILES for N-[(2-chloro-5-fluorophenyl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine is CSC(C)(C)CNCc1cc(F)ccc1Cl.
What is the InChIKey of N-[(2-chloro-5-fluorophenyl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine?
The InChIKey is NRLRPFIIUNKLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNS/c1-12(2,16-3)8-15-7-9-6-10(14)4-5-11(9)13/h4-6,15H,7-8H2,1-3H3.
What are the key properties of N-[(2-chloro-5-fluorophenyl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine?
N-[(2-chloro-5-fluorophenyl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine has a molecular weight of 261.79 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-fluorophenyl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine is sourced from PubChem (CID 102615967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).