3-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-5-(trifluoromethyl)cyclohex-2-en-1-one

C15H12F7NO — CID 155518350

IUPAC3-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-5-(trifluoromethyl)cyclohex-2-en-1-one
SMILESO=C1C=C(NCc2ccc(F)c(C(F)(F)F)c2)CC(C(F)(F)F)C1
InChIInChI=1S/C15H12F7NO/c16-13-2-1-8(3-12(13)15(20,21)22)7-23-10-4-9(14(17,18)19)5-11(24)6-10/h1-3,6,9,23H,4-5,7H2
InChIKeyPMJGXCINRXVDPD-UHFFFAOYSA-N
MW355.25 g/mol
LogP4.36
Rot. Bonds3

About 3-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-5-(trifluoromethyl)cyclohex-2-en-1-one

3-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-5-(trifluoromethyl)cyclohex-2-en-1-one (PubChem CID 155518350) has the molecular formula C15H12F7NO and a molecular weight of 355.25 g/mol. Its IUPAC name is 3-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-5-(trifluoromethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-5-(trifluoromethyl)cyclohex-2-en-1-one
PubChem CID155518350
Molecular FormulaC15H12F7NO
Molecular Weight355.25 g/mol
Exact Mass355.08
IUPAC Name3-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-5-(trifluoromethyl)cyclohex-2-en-1-one
SMILESO=C1C=C(NCc2ccc(F)c(C(F)(F)F)c2)CC(C(F)(F)F)C1
InChIInChI=1S/C15H12F7NO/c16-13-2-1-8(3-12(13)15(20,21)22)7-23-10-4-9(14(17,18)19)5-11(24)6-10/h1-3,6,9,23H,4-5,7H2
InChIKeyPMJGXCINRXVDPD-UHFFFAOYSA-N
XLogP4.36
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.25
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-5-(trifluoromethyl)cyclohex-2-en-1-one?
The IUPAC name of 3-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-5-(trifluoromethyl)cyclohex-2-en-1-one (CID 155518350) is 3-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-5-(trifluoromethyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-5-(trifluoromethyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-5-(trifluoromethyl)cyclohex-2-en-1-one is O=C1C=C(NCc2ccc(F)c(C(F)(F)F)c2)CC(C(F)(F)F)C1.
What is the InChIKey of 3-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-5-(trifluoromethyl)cyclohex-2-en-1-one?
The InChIKey is PMJGXCINRXVDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F7NO/c16-13-2-1-8(3-12(13)15(20,21)22)7-23-10-4-9(14(17,18)19)5-11(24)6-10/h1-3,6,9,23H,4-5,7H2.
What are the key properties of 3-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-5-(trifluoromethyl)cyclohex-2-en-1-one?
3-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-5-(trifluoromethyl)cyclohex-2-en-1-one has a molecular weight of 355.25 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-5-(trifluoromethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 155518350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).