3-[(2,5-difluorophenyl)methylamino]-5-(trifluoromethyl)cyclohex-2-en-1-one

C14H12F5NO — CID 155565073

IUPAC3-[(2,5-difluorophenyl)methylamino]-5-(trifluoromethyl)cyclohex-2-en-1-one
SMILESO=C1C=C(NCc2cc(F)ccc2F)CC(C(F)(F)F)C1
InChIInChI=1S/C14H12F5NO/c15-10-1-2-13(16)8(3-10)7-20-11-4-9(14(17,18)19)5-12(21)6-11/h1-3,6,9,20H,4-5,7H2
InChIKeyFXYALFFLDZDOTF-UHFFFAOYSA-N
MW305.25 g/mol
LogP3.48
Rot. Bonds3

About 3-[(2,5-difluorophenyl)methylamino]-5-(trifluoromethyl)cyclohex-2-en-1-one

3-[(2,5-difluorophenyl)methylamino]-5-(trifluoromethyl)cyclohex-2-en-1-one (PubChem CID 155565073) has the molecular formula C14H12F5NO and a molecular weight of 305.25 g/mol. Its IUPAC name is 3-[(2,5-difluorophenyl)methylamino]-5-(trifluoromethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[(2,5-difluorophenyl)methylamino]-5-(trifluoromethyl)cyclohex-2-en-1-one
PubChem CID155565073
Molecular FormulaC14H12F5NO
Molecular Weight305.25 g/mol
Exact Mass305.08
IUPAC Name3-[(2,5-difluorophenyl)methylamino]-5-(trifluoromethyl)cyclohex-2-en-1-one
SMILESO=C1C=C(NCc2cc(F)ccc2F)CC(C(F)(F)F)C1
InChIInChI=1S/C14H12F5NO/c15-10-1-2-13(16)8(3-10)7-20-11-4-9(14(17,18)19)5-12(21)6-11/h1-3,6,9,20H,4-5,7H2
InChIKeyFXYALFFLDZDOTF-UHFFFAOYSA-N
XLogP3.48
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-difluorophenyl)methylamino]-5-(trifluoromethyl)cyclohex-2-en-1-one?
The IUPAC name of 3-[(2,5-difluorophenyl)methylamino]-5-(trifluoromethyl)cyclohex-2-en-1-one (CID 155565073) is 3-[(2,5-difluorophenyl)methylamino]-5-(trifluoromethyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-[(2,5-difluorophenyl)methylamino]-5-(trifluoromethyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-[(2,5-difluorophenyl)methylamino]-5-(trifluoromethyl)cyclohex-2-en-1-one is O=C1C=C(NCc2cc(F)ccc2F)CC(C(F)(F)F)C1.
What is the InChIKey of 3-[(2,5-difluorophenyl)methylamino]-5-(trifluoromethyl)cyclohex-2-en-1-one?
The InChIKey is FXYALFFLDZDOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F5NO/c15-10-1-2-13(16)8(3-10)7-20-11-4-9(14(17,18)19)5-12(21)6-11/h1-3,6,9,20H,4-5,7H2.
What are the key properties of 3-[(2,5-difluorophenyl)methylamino]-5-(trifluoromethyl)cyclohex-2-en-1-one?
3-[(2,5-difluorophenyl)methylamino]-5-(trifluoromethyl)cyclohex-2-en-1-one has a molecular weight of 305.25 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-difluorophenyl)methylamino]-5-(trifluoromethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 155565073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).