7-sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]heptanamide

C15H20F3NOS — CID 118721865

IUPAC7-sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]heptanamide
SMILESO=C(CCCCCCS)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H20F3NOS/c16-15(17,18)13-8-6-12(7-9-13)11-19-14(20)5-3-1-2-4-10-21/h6-9,21H,1-5,10-11H2,(H,19,20)
InChIKeyUSHSMQJPFGHNIF-UHFFFAOYSA-N
MW319.39 g/mol
LogP4.20
Rot. Bonds8

About 7-sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]heptanamide

7-sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]heptanamide (PubChem CID 118721865) has the molecular formula C15H20F3NOS and a molecular weight of 319.39 g/mol. Its IUPAC name is 7-sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]heptanamide.

Molecular Properties

Compound Name7-sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]heptanamide
PubChem CID118721865
Molecular FormulaC15H20F3NOS
Molecular Weight319.39 g/mol
Exact Mass319.12
IUPAC Name7-sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]heptanamide
SMILESO=C(CCCCCCS)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H20F3NOS/c16-15(17,18)13-8-6-12(7-9-13)11-19-14(20)5-3-1-2-4-10-21/h6-9,21H,1-5,10-11H2,(H,19,20)
InChIKeyUSHSMQJPFGHNIF-UHFFFAOYSA-N
XLogP4.20
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-oxo-6-[[4-(trifluoromethyl)phenyl]methylamino]hexanoic acid
CID 62880956
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3-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 110480479
2-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
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3-(ethylamino)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 55129127
18-hydroxy-N-[[4-[(18-hydroxyoctadecanoylamino)methyl]phenyl]methyl]octadecanamide
CID 101321590
3-amino-3-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of 7-sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]heptanamide?
The IUPAC name of 7-sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]heptanamide (CID 118721865) is 7-sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]heptanamide.
What is the SMILES notation for 7-sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]heptanamide?
The canonical SMILES for 7-sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]heptanamide is O=C(CCCCCCS)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 7-sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]heptanamide?
The InChIKey is USHSMQJPFGHNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NOS/c16-15(17,18)13-8-6-12(7-9-13)11-19-14(20)5-3-1-2-4-10-21/h6-9,21H,1-5,10-11H2,(H,19,20).
What are the key properties of 7-sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]heptanamide?
7-sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]heptanamide has a molecular weight of 319.39 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]heptanamide is sourced from PubChem (CID 118721865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).