1-phenyl-5-[4-(trifluoromethyl)anilino]pentan-1-one

C18H18F3NO — CID 177394657

IUPAC1-phenyl-5-[4-(trifluoromethyl)anilino]pentan-1-one
SMILESO=C(CCCCNc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C18H18F3NO/c19-18(20,21)15-9-11-16(12-10-15)22-13-5-4-8-17(23)14-6-2-1-3-7-14/h1-3,6-7,9-12,22H,4-5,8,13H2
InChIKeyQQNNFGCKEXTIKP-UHFFFAOYSA-N
MW321.34 g/mol
LogP5.17
Rot. Bonds7

About 1-phenyl-5-[4-(trifluoromethyl)anilino]pentan-1-one

1-phenyl-5-[4-(trifluoromethyl)anilino]pentan-1-one (PubChem CID 177394657) has the molecular formula C18H18F3NO and a molecular weight of 321.34 g/mol. Its IUPAC name is 1-phenyl-5-[4-(trifluoromethyl)anilino]pentan-1-one.

Molecular Properties

Compound Name1-phenyl-5-[4-(trifluoromethyl)anilino]pentan-1-one
PubChem CID177394657
Molecular FormulaC18H18F3NO
Molecular Weight321.34 g/mol
Exact Mass321.13
IUPAC Name1-phenyl-5-[4-(trifluoromethyl)anilino]pentan-1-one
SMILESO=C(CCCCNc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C18H18F3NO/c19-18(20,21)15-9-11-16(12-10-15)22-13-5-4-8-17(23)14-6-2-1-3-7-14/h1-3,6-7,9-12,22H,4-5,8,13H2
InChIKeyQQNNFGCKEXTIKP-UHFFFAOYSA-N
XLogP5.17
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.34
LogP ≤ 55.17
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-phenyl-5-[4-(trifluoromethyl)anilino]pentan-1-one?
The IUPAC name of 1-phenyl-5-[4-(trifluoromethyl)anilino]pentan-1-one (CID 177394657) is 1-phenyl-5-[4-(trifluoromethyl)anilino]pentan-1-one.
What is the SMILES notation for 1-phenyl-5-[4-(trifluoromethyl)anilino]pentan-1-one?
The canonical SMILES for 1-phenyl-5-[4-(trifluoromethyl)anilino]pentan-1-one is O=C(CCCCNc1ccc(C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of 1-phenyl-5-[4-(trifluoromethyl)anilino]pentan-1-one?
The InChIKey is QQNNFGCKEXTIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO/c19-18(20,21)15-9-11-16(12-10-15)22-13-5-4-8-17(23)14-6-2-1-3-7-14/h1-3,6-7,9-12,22H,4-5,8,13H2.
What are the key properties of 1-phenyl-5-[4-(trifluoromethyl)anilino]pentan-1-one?
1-phenyl-5-[4-(trifluoromethyl)anilino]pentan-1-one has a molecular weight of 321.34 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-5-[4-(trifluoromethyl)anilino]pentan-1-one is sourced from PubChem (CID 177394657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).