1-[(4-chloro-2-fluorophenyl)methylsulfanyl]-2-methylpropan-2-amine

C11H15ClFNS — CID 114849741

IUPAC1-[(4-chloro-2-fluorophenyl)methylsulfanyl]-2-methylpropan-2-amine
SMILESCC(C)(N)CSCc1ccc(Cl)cc1F
InChIInChI=1S/C11H15ClFNS/c1-11(2,14)7-15-6-8-3-4-9(12)5-10(8)13/h3-5H,6-7,14H2,1-2H3
InChIKeyCECOFLAPOIITHF-UHFFFAOYSA-N
MW247.77 g/mol
LogP3.45
Rot. Bonds4

About 1-[(4-chloro-2-fluorophenyl)methylsulfanyl]-2-methylpropan-2-amine

1-[(4-chloro-2-fluorophenyl)methylsulfanyl]-2-methylpropan-2-amine (PubChem CID 114849741) has the molecular formula C11H15ClFNS and a molecular weight of 247.77 g/mol. Its IUPAC name is 1-[(4-chloro-2-fluorophenyl)methylsulfanyl]-2-methylpropan-2-amine.

Molecular Properties

Compound Name1-[(4-chloro-2-fluorophenyl)methylsulfanyl]-2-methylpropan-2-amine
PubChem CID114849741
Molecular FormulaC11H15ClFNS
Molecular Weight247.77 g/mol
Exact Mass247.06
IUPAC Name1-[(4-chloro-2-fluorophenyl)methylsulfanyl]-2-methylpropan-2-amine
SMILESCC(C)(N)CSCc1ccc(Cl)cc1F
InChIInChI=1S/C11H15ClFNS/c1-11(2,14)7-15-6-8-3-4-9(12)5-10(8)13/h3-5H,6-7,14H2,1-2H3
InChIKeyCECOFLAPOIITHF-UHFFFAOYSA-N
XLogP3.45
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.77
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2,4-dichlorophenyl)methylsulfanyl]-2-methylpropan-2-amine
CID 66229738
1-[(2-chloro-4-methylphenyl)methylsulfanyl]-2-methylpropan-2-amine
CID 106864070
4-[(4-chloro-2-fluorophenyl)methylsulfanyl]butan-2-amine
CID 114849731
1-[(5-fluoro-2-methylphenyl)methylsulfanyl]-2-methylpropan-2-amine
CID 105371937
5-amino-1-(4-chloro-2-fluorophenyl)-5-methylhexan-2-one
CID 114863343
1-[(2,5-dimethylphenyl)methylsulfanyl]-2-methylpropan-2-amine
CID 66223800
4-chloro-2-(ethylsulfanylmethyl)-1-fluorobenzene
CID 126990340
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-propan-2-ylacetamide
CID 99824628
4-chloro-1-(2-ethyl-2-methylbutyl)-2-fluorobenzene
CID 70931596
1-(4-chloro-2-fluorophenyl)-3-(4-fluorophenyl)-2-methylpropan-2-amine
CID 114853577
3-[(4-chloro-2-fluorophenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 104980138
1-(4-chloro-2-fluorophenyl)-2-(methoxymethyl)butan-2-amine
CID 114853514

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-fluorophenyl)methylsulfanyl]-2-methylpropan-2-amine?
The IUPAC name of 1-[(4-chloro-2-fluorophenyl)methylsulfanyl]-2-methylpropan-2-amine (CID 114849741) is 1-[(4-chloro-2-fluorophenyl)methylsulfanyl]-2-methylpropan-2-amine.
What is the SMILES notation for 1-[(4-chloro-2-fluorophenyl)methylsulfanyl]-2-methylpropan-2-amine?
The canonical SMILES for 1-[(4-chloro-2-fluorophenyl)methylsulfanyl]-2-methylpropan-2-amine is CC(C)(N)CSCc1ccc(Cl)cc1F.
What is the InChIKey of 1-[(4-chloro-2-fluorophenyl)methylsulfanyl]-2-methylpropan-2-amine?
The InChIKey is CECOFLAPOIITHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClFNS/c1-11(2,14)7-15-6-8-3-4-9(12)5-10(8)13/h3-5H,6-7,14H2,1-2H3.
What are the key properties of 1-[(4-chloro-2-fluorophenyl)methylsulfanyl]-2-methylpropan-2-amine?
1-[(4-chloro-2-fluorophenyl)methylsulfanyl]-2-methylpropan-2-amine has a molecular weight of 247.77 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-fluorophenyl)methylsulfanyl]-2-methylpropan-2-amine is sourced from PubChem (CID 114849741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).