methyl 2-[1-[(3,4,5-trifluorophenyl)methylamino]cyclohexyl]acetate

C16H20F3NO2 — CID 75425745

IUPACmethyl 2-[1-[(3,4,5-trifluorophenyl)methylamino]cyclohexyl]acetate
SMILESCOC(=O)CC1(NCc2cc(F)c(F)c(F)c2)CCCCC1
InChIInChI=1S/C16H20F3NO2/c1-22-14(21)9-16(5-3-2-4-6-16)20-10-11-7-12(17)15(19)13(18)8-11/h7-8,20H,2-6,9-10H2,1H3
InChIKeyUKBCCRCCUKMKAE-UHFFFAOYSA-N
MW315.33 g/mol
LogP3.46
Rot. Bonds5

About methyl 2-[1-[(3,4,5-trifluorophenyl)methylamino]cyclohexyl]acetate

methyl 2-[1-[(3,4,5-trifluorophenyl)methylamino]cyclohexyl]acetate (PubChem CID 75425745) has the molecular formula C16H20F3NO2 and a molecular weight of 315.33 g/mol. Its IUPAC name is methyl 2-[1-[(3,4,5-trifluorophenyl)methylamino]cyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(3,4,5-trifluorophenyl)methylamino]cyclohexyl]acetate
PubChem CID75425745
Molecular FormulaC16H20F3NO2
Molecular Weight315.33 g/mol
Exact Mass315.14
IUPAC Namemethyl 2-[1-[(3,4,5-trifluorophenyl)methylamino]cyclohexyl]acetate
SMILESCOC(=O)CC1(NCc2cc(F)c(F)c(F)c2)CCCCC1
InChIInChI=1S/C16H20F3NO2/c1-22-14(21)9-16(5-3-2-4-6-16)20-10-11-7-12(17)15(19)13(18)8-11/h7-8,20H,2-6,9-10H2,1H3
InChIKeyUKBCCRCCUKMKAE-UHFFFAOYSA-N
XLogP3.46
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(3,4,5-trifluorophenyl)methylamino]cyclohexyl]acetate?
The IUPAC name of methyl 2-[1-[(3,4,5-trifluorophenyl)methylamino]cyclohexyl]acetate (CID 75425745) is methyl 2-[1-[(3,4,5-trifluorophenyl)methylamino]cyclohexyl]acetate.
What is the SMILES notation for methyl 2-[1-[(3,4,5-trifluorophenyl)methylamino]cyclohexyl]acetate?
The canonical SMILES for methyl 2-[1-[(3,4,5-trifluorophenyl)methylamino]cyclohexyl]acetate is COC(=O)CC1(NCc2cc(F)c(F)c(F)c2)CCCCC1.
What is the InChIKey of methyl 2-[1-[(3,4,5-trifluorophenyl)methylamino]cyclohexyl]acetate?
The InChIKey is UKBCCRCCUKMKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO2/c1-22-14(21)9-16(5-3-2-4-6-16)20-10-11-7-12(17)15(19)13(18)8-11/h7-8,20H,2-6,9-10H2,1H3.
What are the key properties of methyl 2-[1-[(3,4,5-trifluorophenyl)methylamino]cyclohexyl]acetate?
methyl 2-[1-[(3,4,5-trifluorophenyl)methylamino]cyclohexyl]acetate has a molecular weight of 315.33 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(3,4,5-trifluorophenyl)methylamino]cyclohexyl]acetate is sourced from PubChem (CID 75425745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).