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

C16H12F9NO — CID 155531243

IUPAC3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-(trifluoromethyl)cyclohex-2-en-1-one
SMILESO=C1C=C(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC(C(F)(F)F)C1
InChIInChI=1S/C16H12F9NO/c17-14(18,19)9-1-8(2-10(3-9)15(20,21)22)7-26-12-4-11(16(23,24)25)5-13(27)6-12/h1-3,6,11,26H,4-5,7H2
InChIKeyKSYFKIBIISTHHY-UHFFFAOYSA-N
MW405.26 g/mol
LogP5.24
Rot. Bonds3

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

3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-(trifluoromethyl)cyclohex-2-en-1-one (PubChem CID 155531243) has the molecular formula C16H12F9NO and a molecular weight of 405.26 g/mol. Its IUPAC name is 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-(trifluoromethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-(trifluoromethyl)cyclohex-2-en-1-one
PubChem CID155531243
Molecular FormulaC16H12F9NO
Molecular Weight405.26 g/mol
Exact Mass405.08
IUPAC Name3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-(trifluoromethyl)cyclohex-2-en-1-one
SMILESO=C1C=C(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC(C(F)(F)F)C1
InChIInChI=1S/C16H12F9NO/c17-14(18,19)9-1-8(2-10(3-9)15(20,21)22)7-26-12-4-11(16(23,24)25)5-13(27)6-12/h1-3,6,11,26H,4-5,7H2
InChIKeyKSYFKIBIISTHHY-UHFFFAOYSA-N
XLogP5.24
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.26
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-(trifluoromethyl)cyclohex-2-en-1-one?
The IUPAC name of 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-(trifluoromethyl)cyclohex-2-en-1-one (CID 155531243) is 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-(trifluoromethyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-(trifluoromethyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-(trifluoromethyl)cyclohex-2-en-1-one is O=C1C=C(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC(C(F)(F)F)C1.
What is the InChIKey of 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-(trifluoromethyl)cyclohex-2-en-1-one?
The InChIKey is KSYFKIBIISTHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F9NO/c17-14(18,19)9-1-8(2-10(3-9)15(20,21)22)7-26-12-4-11(16(23,24)25)5-13(27)6-12/h1-3,6,11,26H,4-5,7H2.
What are the key properties of 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-(trifluoromethyl)cyclohex-2-en-1-one?
3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-(trifluoromethyl)cyclohex-2-en-1-one has a molecular weight of 405.26 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-(trifluoromethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 155531243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).