3-[5-(cyclohexylmethylsulfanyl)-2-fluorophenyl]propan-1-amine

C16H24FNS — CID 143954764

IUPAC3-[5-(cyclohexylmethylsulfanyl)-2-fluorophenyl]propan-1-amine
SMILESNCCCc1cc(SCC2CCCCC2)ccc1F
InChIInChI=1S/C16H24FNS/c17-16-9-8-15(11-14(16)7-4-10-18)19-12-13-5-2-1-3-6-13/h8-9,11,13H,1-7,10,12,18H2
InChIKeyZGQLVKKDTIOOTI-UHFFFAOYSA-N
MW281.44 g/mol
LogP4.39
Rot. Bonds6

About 3-[5-(cyclohexylmethylsulfanyl)-2-fluorophenyl]propan-1-amine

3-[5-(cyclohexylmethylsulfanyl)-2-fluorophenyl]propan-1-amine (PubChem CID 143954764) has the molecular formula C16H24FNS and a molecular weight of 281.44 g/mol. Its IUPAC name is 3-[5-(cyclohexylmethylsulfanyl)-2-fluorophenyl]propan-1-amine.

Molecular Properties

Compound Name3-[5-(cyclohexylmethylsulfanyl)-2-fluorophenyl]propan-1-amine
PubChem CID143954764
Molecular FormulaC16H24FNS
Molecular Weight281.44 g/mol
Exact Mass281.16
IUPAC Name3-[5-(cyclohexylmethylsulfanyl)-2-fluorophenyl]propan-1-amine
SMILESNCCCc1cc(SCC2CCCCC2)ccc1F
InChIInChI=1S/C16H24FNS/c17-16-9-8-15(11-14(16)7-4-10-18)19-12-13-5-2-1-3-6-13/h8-9,11,13H,1-7,10,12,18H2
InChIKeyZGQLVKKDTIOOTI-UHFFFAOYSA-N
XLogP4.39
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(cyclohexylmethylsulfanyl)-2-fluorophenyl]propan-1-amine?
The IUPAC name of 3-[5-(cyclohexylmethylsulfanyl)-2-fluorophenyl]propan-1-amine (CID 143954764) is 3-[5-(cyclohexylmethylsulfanyl)-2-fluorophenyl]propan-1-amine.
What is the SMILES notation for 3-[5-(cyclohexylmethylsulfanyl)-2-fluorophenyl]propan-1-amine?
The canonical SMILES for 3-[5-(cyclohexylmethylsulfanyl)-2-fluorophenyl]propan-1-amine is NCCCc1cc(SCC2CCCCC2)ccc1F.
What is the InChIKey of 3-[5-(cyclohexylmethylsulfanyl)-2-fluorophenyl]propan-1-amine?
The InChIKey is ZGQLVKKDTIOOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FNS/c17-16-9-8-15(11-14(16)7-4-10-18)19-12-13-5-2-1-3-6-13/h8-9,11,13H,1-7,10,12,18H2.
What are the key properties of 3-[5-(cyclohexylmethylsulfanyl)-2-fluorophenyl]propan-1-amine?
3-[5-(cyclohexylmethylsulfanyl)-2-fluorophenyl]propan-1-amine has a molecular weight of 281.44 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(cyclohexylmethylsulfanyl)-2-fluorophenyl]propan-1-amine is sourced from PubChem (CID 143954764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).