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

C14H13BrF3NO — CID 155523177

IUPAC3-[(4-bromophenyl)methylamino]-5-(trifluoromethyl)cyclohex-2-en-1-one
SMILESO=C1C=C(NCc2ccc(Br)cc2)CC(C(F)(F)F)C1
InChIInChI=1S/C14H13BrF3NO/c15-11-3-1-9(2-4-11)8-19-12-5-10(14(16,17)18)6-13(20)7-12/h1-4,7,10,19H,5-6,8H2
InChIKeyDOGDXJJDPHEXAP-UHFFFAOYSA-N
MW348.16 g/mol
LogP3.96
Rot. Bonds3

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

3-[(4-bromophenyl)methylamino]-5-(trifluoromethyl)cyclohex-2-en-1-one (PubChem CID 155523177) has the molecular formula C14H13BrF3NO and a molecular weight of 348.16 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methylamino]-5-(trifluoromethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[(4-bromophenyl)methylamino]-5-(trifluoromethyl)cyclohex-2-en-1-one
PubChem CID155523177
Molecular FormulaC14H13BrF3NO
Molecular Weight348.16 g/mol
Exact Mass347.01
IUPAC Name3-[(4-bromophenyl)methylamino]-5-(trifluoromethyl)cyclohex-2-en-1-one
SMILESO=C1C=C(NCc2ccc(Br)cc2)CC(C(F)(F)F)C1
InChIInChI=1S/C14H13BrF3NO/c15-11-3-1-9(2-4-11)8-19-12-5-10(14(16,17)18)6-13(20)7-12/h1-4,7,10,19H,5-6,8H2
InChIKeyDOGDXJJDPHEXAP-UHFFFAOYSA-N
XLogP3.96
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.16
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methylamino]-5-(trifluoromethyl)cyclohex-2-en-1-one?
The IUPAC name of 3-[(4-bromophenyl)methylamino]-5-(trifluoromethyl)cyclohex-2-en-1-one (CID 155523177) is 3-[(4-bromophenyl)methylamino]-5-(trifluoromethyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-[(4-bromophenyl)methylamino]-5-(trifluoromethyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-[(4-bromophenyl)methylamino]-5-(trifluoromethyl)cyclohex-2-en-1-one is O=C1C=C(NCc2ccc(Br)cc2)CC(C(F)(F)F)C1.
What is the InChIKey of 3-[(4-bromophenyl)methylamino]-5-(trifluoromethyl)cyclohex-2-en-1-one?
The InChIKey is DOGDXJJDPHEXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF3NO/c15-11-3-1-9(2-4-11)8-19-12-5-10(14(16,17)18)6-13(20)7-12/h1-4,7,10,19H,5-6,8H2.
What are the key properties of 3-[(4-bromophenyl)methylamino]-5-(trifluoromethyl)cyclohex-2-en-1-one?
3-[(4-bromophenyl)methylamino]-5-(trifluoromethyl)cyclohex-2-en-1-one has a molecular weight of 348.16 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methylamino]-5-(trifluoromethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 155523177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).