3-(phenoxymethyl)-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-amine

C19H18F3NO — CID 68769191

IUPAC3-(phenoxymethyl)-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-amine
SMILESNC1CC(COc2ccccc2)=CCC1c1cc(F)c(F)cc1F
InChIInChI=1S/C19H18F3NO/c20-16-10-18(22)17(21)9-15(16)14-7-6-12(8-19(14)23)11-24-13-4-2-1-3-5-13/h1-6,9-10,14,19H,7-8,11,23H2
InChIKeyBKSGPNOGBJKEAP-UHFFFAOYSA-N
MW333.35 g/mol
LogP4.31
Rot. Bonds4

About 3-(phenoxymethyl)-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-amine

3-(phenoxymethyl)-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-amine (PubChem CID 68769191) has the molecular formula C19H18F3NO and a molecular weight of 333.35 g/mol. Its IUPAC name is 3-(phenoxymethyl)-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-amine.

Molecular Properties

Compound Name3-(phenoxymethyl)-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-amine
PubChem CID68769191
Molecular FormulaC19H18F3NO
Molecular Weight333.35 g/mol
Exact Mass333.13
IUPAC Name3-(phenoxymethyl)-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-amine
SMILESNC1CC(COc2ccccc2)=CCC1c1cc(F)c(F)cc1F
InChIInChI=1S/C19H18F3NO/c20-16-10-18(22)17(21)9-15(16)14-7-6-12(8-19(14)23)11-24-13-4-2-1-3-5-13/h1-6,9-10,14,19H,7-8,11,23H2
InChIKeyBKSGPNOGBJKEAP-UHFFFAOYSA-N
XLogP4.31
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(phenoxymethyl)-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-amine?
The IUPAC name of 3-(phenoxymethyl)-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-amine (CID 68769191) is 3-(phenoxymethyl)-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-amine.
What is the SMILES notation for 3-(phenoxymethyl)-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-amine?
The canonical SMILES for 3-(phenoxymethyl)-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-amine is NC1CC(COc2ccccc2)=CCC1c1cc(F)c(F)cc1F.
What is the InChIKey of 3-(phenoxymethyl)-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-amine?
The InChIKey is BKSGPNOGBJKEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO/c20-16-10-18(22)17(21)9-15(16)14-7-6-12(8-19(14)23)11-24-13-4-2-1-3-5-13/h1-6,9-10,14,19H,7-8,11,23H2.
What are the key properties of 3-(phenoxymethyl)-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-amine?
3-(phenoxymethyl)-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-amine has a molecular weight of 333.35 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenoxymethyl)-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-amine is sourced from PubChem (CID 68769191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).