N-[(3-fluorophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethylsulfanyl)propan-1-amine

C12H13F6NS — CID 75530128

IUPACN-[(3-fluorophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethylsulfanyl)propan-1-amine
SMILESFc1cccc(CNCCCSC(F)(F)C(F)(F)F)c1
InChIInChI=1S/C12H13F6NS/c13-10-4-1-3-9(7-10)8-19-5-2-6-20-12(17,18)11(14,15)16/h1,3-4,7,19H,2,5-6,8H2
InChIKeyBNRARGPHYAPFJR-UHFFFAOYSA-N
MW317.30 g/mol
LogP4.19
Rot. Bonds7

About N-[(3-fluorophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethylsulfanyl)propan-1-amine

N-[(3-fluorophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethylsulfanyl)propan-1-amine (PubChem CID 75530128) has the molecular formula C12H13F6NS and a molecular weight of 317.30 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethylsulfanyl)propan-1-amine.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethylsulfanyl)propan-1-amine
PubChem CID75530128
Molecular FormulaC12H13F6NS
Molecular Weight317.30 g/mol
Exact Mass317.07
IUPAC NameN-[(3-fluorophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethylsulfanyl)propan-1-amine
SMILESFc1cccc(CNCCCSC(F)(F)C(F)(F)F)c1
InChIInChI=1S/C12H13F6NS/c13-10-4-1-3-9(7-10)8-19-5-2-6-20-12(17,18)11(14,15)16/h1,3-4,7,19H,2,5-6,8H2
InChIKeyBNRARGPHYAPFJR-UHFFFAOYSA-N
XLogP4.19
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

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N'-cyclohexyl-N-[(3-fluorophenyl)methyl]-N'-methylpropane-1,3-diamine
CID 60733037
N-[(4-methylphenyl)methyl]-2-(1,1,2,2,2-pentafluoroethylsulfanyl)ethanamine
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CID 60921890
5-[(3-fluorophenyl)methylamino]-N'-hydroxy-2,2-dimethylpentanimidamide
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CID 3152143

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethylsulfanyl)propan-1-amine?
The IUPAC name of N-[(3-fluorophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethylsulfanyl)propan-1-amine (CID 75530128) is N-[(3-fluorophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethylsulfanyl)propan-1-amine.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethylsulfanyl)propan-1-amine?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethylsulfanyl)propan-1-amine is Fc1cccc(CNCCCSC(F)(F)C(F)(F)F)c1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethylsulfanyl)propan-1-amine?
The InChIKey is BNRARGPHYAPFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F6NS/c13-10-4-1-3-9(7-10)8-19-5-2-6-20-12(17,18)11(14,15)16/h1,3-4,7,19H,2,5-6,8H2.
What are the key properties of N-[(3-fluorophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethylsulfanyl)propan-1-amine?
N-[(3-fluorophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethylsulfanyl)propan-1-amine has a molecular weight of 317.30 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethylsulfanyl)propan-1-amine is sourced from PubChem (CID 75530128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).