1-[4-(4,4,4-trifluorobutylsulfanyl)phenyl]butan-2-amine

C14H20F3NS — CID 171589099

IUPAC1-[4-(4,4,4-trifluorobutylsulfanyl)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(SCCCC(F)(F)F)cc1
InChIInChI=1S/C14H20F3NS/c1-2-12(18)10-11-4-6-13(7-5-11)19-9-3-8-14(15,16)17/h4-7,12H,2-3,8-10,18H2,1H3
InChIKeyBZVKPPSSIQSVOQ-UHFFFAOYSA-N
MW291.38 g/mol
LogP4.40
Rot. Bonds7

About 1-[4-(4,4,4-trifluorobutylsulfanyl)phenyl]butan-2-amine

1-[4-(4,4,4-trifluorobutylsulfanyl)phenyl]butan-2-amine (PubChem CID 171589099) has the molecular formula C14H20F3NS and a molecular weight of 291.38 g/mol. Its IUPAC name is 1-[4-(4,4,4-trifluorobutylsulfanyl)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[4-(4,4,4-trifluorobutylsulfanyl)phenyl]butan-2-amine
PubChem CID171589099
Molecular FormulaC14H20F3NS
Molecular Weight291.38 g/mol
Exact Mass291.13
IUPAC Name1-[4-(4,4,4-trifluorobutylsulfanyl)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(SCCCC(F)(F)F)cc1
InChIInChI=1S/C14H20F3NS/c1-2-12(18)10-11-4-6-13(7-5-11)19-9-3-8-14(15,16)17/h4-7,12H,2-3,8-10,18H2,1H3
InChIKeyBZVKPPSSIQSVOQ-UHFFFAOYSA-N
XLogP4.40
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,4,4-trifluorobutylsulfanyl)phenyl]butan-2-amine?
The IUPAC name of 1-[4-(4,4,4-trifluorobutylsulfanyl)phenyl]butan-2-amine (CID 171589099) is 1-[4-(4,4,4-trifluorobutylsulfanyl)phenyl]butan-2-amine.
What is the SMILES notation for 1-[4-(4,4,4-trifluorobutylsulfanyl)phenyl]butan-2-amine?
The canonical SMILES for 1-[4-(4,4,4-trifluorobutylsulfanyl)phenyl]butan-2-amine is CCC(N)Cc1ccc(SCCCC(F)(F)F)cc1.
What is the InChIKey of 1-[4-(4,4,4-trifluorobutylsulfanyl)phenyl]butan-2-amine?
The InChIKey is BZVKPPSSIQSVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NS/c1-2-12(18)10-11-4-6-13(7-5-11)19-9-3-8-14(15,16)17/h4-7,12H,2-3,8-10,18H2,1H3.
What are the key properties of 1-[4-(4,4,4-trifluorobutylsulfanyl)phenyl]butan-2-amine?
1-[4-(4,4,4-trifluorobutylsulfanyl)phenyl]butan-2-amine has a molecular weight of 291.38 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,4,4-trifluorobutylsulfanyl)phenyl]butan-2-amine is sourced from PubChem (CID 171589099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).