N-(4,4-dimethyl-6-phenylhept-6-enyl)-2,2,2-trifluoroacetamide

C17H22F3NO — CID 162407877

IUPACN-(4,4-dimethyl-6-phenylhept-6-enyl)-2,2,2-trifluoroacetamide
SMILESC=C(CC(C)(C)CCCNC(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C17H22F3NO/c1-13(14-8-5-4-6-9-14)12-16(2,3)10-7-11-21-15(22)17(18,19)20/h4-6,8-9H,1,7,10-12H2,2-3H3,(H,21,22)
InChIKeyKWZSBFPTQMADLC-UHFFFAOYSA-N
MW313.36 g/mol
LogP4.57
Rot. Bonds7

About N-(4,4-dimethyl-6-phenylhept-6-enyl)-2,2,2-trifluoroacetamide

N-(4,4-dimethyl-6-phenylhept-6-enyl)-2,2,2-trifluoroacetamide (PubChem CID 162407877) has the molecular formula C17H22F3NO and a molecular weight of 313.36 g/mol. Its IUPAC name is N-(4,4-dimethyl-6-phenylhept-6-enyl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(4,4-dimethyl-6-phenylhept-6-enyl)-2,2,2-trifluoroacetamide
PubChem CID162407877
Molecular FormulaC17H22F3NO
Molecular Weight313.36 g/mol
Exact Mass313.17
IUPAC NameN-(4,4-dimethyl-6-phenylhept-6-enyl)-2,2,2-trifluoroacetamide
SMILESC=C(CC(C)(C)CCCNC(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C17H22F3NO/c1-13(14-8-5-4-6-9-14)12-16(2,3)10-7-11-21-15(22)17(18,19)20/h4-6,8-9H,1,7,10-12H2,2-3H3,(H,21,22)
InChIKeyKWZSBFPTQMADLC-UHFFFAOYSA-N
XLogP4.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(4,4-dimethyl-6-phenylhept-6-enyl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(4,4-dimethyl-6-phenylhept-6-enyl)-2,2,2-trifluoroacetamide (CID 162407877) is N-(4,4-dimethyl-6-phenylhept-6-enyl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(4,4-dimethyl-6-phenylhept-6-enyl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(4,4-dimethyl-6-phenylhept-6-enyl)-2,2,2-trifluoroacetamide is C=C(CC(C)(C)CCCNC(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of N-(4,4-dimethyl-6-phenylhept-6-enyl)-2,2,2-trifluoroacetamide?
The InChIKey is KWZSBFPTQMADLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO/c1-13(14-8-5-4-6-9-14)12-16(2,3)10-7-11-21-15(22)17(18,19)20/h4-6,8-9H,1,7,10-12H2,2-3H3,(H,21,22).
What are the key properties of N-(4,4-dimethyl-6-phenylhept-6-enyl)-2,2,2-trifluoroacetamide?
N-(4,4-dimethyl-6-phenylhept-6-enyl)-2,2,2-trifluoroacetamide has a molecular weight of 313.36 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-dimethyl-6-phenylhept-6-enyl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 162407877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).