4-(4,4,5,5,5-pentafluoropentylsulfanyl)butan-2-amine

C9H16F5NS — CID 154072273

IUPAC4-(4,4,5,5,5-pentafluoropentylsulfanyl)butan-2-amine
SMILESCC(N)CCSCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C9H16F5NS/c1-7(15)3-6-16-5-2-4-8(10,11)9(12,13)14/h7H,2-6,15H2,1H3
InChIKeyUYGNYUYOFCNVRK-UHFFFAOYSA-N
MW265.29 g/mol
LogP3.43
Rot. Bonds7

About 4-(4,4,5,5,5-pentafluoropentylsulfanyl)butan-2-amine

4-(4,4,5,5,5-pentafluoropentylsulfanyl)butan-2-amine (PubChem CID 154072273) has the molecular formula C9H16F5NS and a molecular weight of 265.29 g/mol. Its IUPAC name is 4-(4,4,5,5,5-pentafluoropentylsulfanyl)butan-2-amine.

Molecular Properties

Compound Name4-(4,4,5,5,5-pentafluoropentylsulfanyl)butan-2-amine
PubChem CID154072273
Molecular FormulaC9H16F5NS
Molecular Weight265.29 g/mol
Exact Mass265.09
IUPAC Name4-(4,4,5,5,5-pentafluoropentylsulfanyl)butan-2-amine
SMILESCC(N)CCSCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C9H16F5NS/c1-7(15)3-6-16-5-2-4-8(10,11)9(12,13)14/h7H,2-6,15H2,1H3
InChIKeyUYGNYUYOFCNVRK-UHFFFAOYSA-N
XLogP3.43
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 53.43
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

Methyl-[3-(4,4,5,5,5-pentafluoropentylthio)-propyl]-amine
CID 11391445
3-(4,4,5,5,5-Pentafluoropentylsulfanyl)propan-1-amine
CID 15485804
1,1,1,2,2-pentafluoro-N-methyl-5-propylsulfanylpentan-3-amine
CID 21714888
1,1-Difluoro-4-(methylsulfanyl)butan-2-amine
CID 54203291
3-(4,4,5,5,5-Pentafluoropentylsulfanyl)butan-1-amine
CID 57306823
1-(2,2-Difluoroethylsulfanyl)propan-2-amine
CID 66218712
1-(2,2,2-Trifluoroethylsulfanyl)propan-2-amine
CID 66219470
1-(3,3,3-Trifluoropropylsulfanyl)propan-2-amine
CID 66219699
4-(2,2,2-Trifluoroethylsulfanyl)butan-2-amine
CID 66235099
2-(3,3,4,4,5,5,6,6,6-Nonafluorohexylsulfanyl)ethanamine
CID 87277641
5-(4,4,5,5,5-Pentafluoropentylsulfinyl)pentan-2-amine
CID 89615306
(2R)-4-(trifluoromethylsulfanyl)butan-2-amine
CID 97031537

Frequently Asked Questions

What is the IUPAC name of 4-(4,4,5,5,5-pentafluoropentylsulfanyl)butan-2-amine?
The IUPAC name of 4-(4,4,5,5,5-pentafluoropentylsulfanyl)butan-2-amine (CID 154072273) is 4-(4,4,5,5,5-pentafluoropentylsulfanyl)butan-2-amine.
What is the SMILES notation for 4-(4,4,5,5,5-pentafluoropentylsulfanyl)butan-2-amine?
The canonical SMILES for 4-(4,4,5,5,5-pentafluoropentylsulfanyl)butan-2-amine is CC(N)CCSCCCC(F)(F)C(F)(F)F.
What is the InChIKey of 4-(4,4,5,5,5-pentafluoropentylsulfanyl)butan-2-amine?
The InChIKey is UYGNYUYOFCNVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F5NS/c1-7(15)3-6-16-5-2-4-8(10,11)9(12,13)14/h7H,2-6,15H2,1H3.
What are the key properties of 4-(4,4,5,5,5-pentafluoropentylsulfanyl)butan-2-amine?
4-(4,4,5,5,5-pentafluoropentylsulfanyl)butan-2-amine has a molecular weight of 265.29 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,5,5,5-pentafluoropentylsulfanyl)butan-2-amine is sourced from PubChem (CID 154072273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).