N-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]sulfanylprop-2-enyl]-3-methylbutan-1-amine

C16H19F6NS — CID 166632722

IUPACN-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]sulfanylprop-2-enyl]-3-methylbutan-1-amine
SMILESCC(C)CCNC/C=C/Sc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H19F6NS/c1-11(2)4-6-23-5-3-7-24-14-9-12(15(17,18)19)8-13(10-14)16(20,21)22/h3,7-11,23H,4-6H2,1-2H3/b7-3+
InChIKeyQYHKHSJVDHPXGB-XVNBXDOJSA-N
MW371.39 g/mol
LogP5.97
Rot. Bonds7

About N-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]sulfanylprop-2-enyl]-3-methylbutan-1-amine

N-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]sulfanylprop-2-enyl]-3-methylbutan-1-amine (PubChem CID 166632722) has the molecular formula C16H19F6NS and a molecular weight of 371.39 g/mol. Its IUPAC name is N-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]sulfanylprop-2-enyl]-3-methylbutan-1-amine.

Molecular Properties

Compound NameN-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]sulfanylprop-2-enyl]-3-methylbutan-1-amine
PubChem CID166632722
Molecular FormulaC16H19F6NS
Molecular Weight371.39 g/mol
Exact Mass371.11
IUPAC NameN-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]sulfanylprop-2-enyl]-3-methylbutan-1-amine
SMILESCC(C)CCNC/C=C/Sc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H19F6NS/c1-11(2)4-6-23-5-3-7-24-14-9-12(15(17,18)19)8-13(10-14)16(20,21)22/h3,7-11,23H,4-6H2,1-2H3/b7-3+
InChIKeyQYHKHSJVDHPXGB-XVNBXDOJSA-N
XLogP5.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.39
LogP ≤ 55.97
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 N-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]sulfanylprop-2-enyl]-3-methylbutan-1-amine?
The IUPAC name of N-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]sulfanylprop-2-enyl]-3-methylbutan-1-amine (CID 166632722) is N-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]sulfanylprop-2-enyl]-3-methylbutan-1-amine.
What is the SMILES notation for N-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]sulfanylprop-2-enyl]-3-methylbutan-1-amine?
The canonical SMILES for N-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]sulfanylprop-2-enyl]-3-methylbutan-1-amine is CC(C)CCNC/C=C/Sc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]sulfanylprop-2-enyl]-3-methylbutan-1-amine?
The InChIKey is QYHKHSJVDHPXGB-XVNBXDOJSA-N. The full InChI is InChI=1S/C16H19F6NS/c1-11(2)4-6-23-5-3-7-24-14-9-12(15(17,18)19)8-13(10-14)16(20,21)22/h3,7-11,23H,4-6H2,1-2H3/b7-3+.
What are the key properties of N-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]sulfanylprop-2-enyl]-3-methylbutan-1-amine?
N-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]sulfanylprop-2-enyl]-3-methylbutan-1-amine has a molecular weight of 371.39 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]sulfanylprop-2-enyl]-3-methylbutan-1-amine is sourced from PubChem (CID 166632722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).