N-(4-aminocyclohexyl)-2-(4-chloro-3-fluorophenoxy)acetamide;2,2,2-trifluoroacetic acid

C16H19ClF4N2O4 — CID 138678401

IUPACN-(4-aminocyclohexyl)-2-(4-chloro-3-fluorophenoxy)acetamide;2,2,2-trifluoroacetic acid
SMILESNC1CCC(NC(=O)COc2ccc(Cl)c(F)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18ClFN2O2.C2HF3O2/c15-12-6-5-11(7-13(12)16)20-8-14(19)18-10-3-1-9(17)2-4-10;3-2(4,5)1(6)7/h5-7,9-10H,1-4,8,17H2,(H,18,19);(H,6,7)
InChIKeyYECAFWAQQBYGQI-UHFFFAOYSA-N
MW414.78 g/mol
LogP2.88
Rot. Bonds4

About N-(4-aminocyclohexyl)-2-(4-chloro-3-fluorophenoxy)acetamide;2,2,2-trifluoroacetic acid

N-(4-aminocyclohexyl)-2-(4-chloro-3-fluorophenoxy)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 138678401) has the molecular formula C16H19ClF4N2O4 and a molecular weight of 414.78 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-2-(4-chloro-3-fluorophenoxy)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-2-(4-chloro-3-fluorophenoxy)acetamide;2,2,2-trifluoroacetic acid
PubChem CID138678401
Molecular FormulaC16H19ClF4N2O4
Molecular Weight414.78 g/mol
Exact Mass414.10
IUPAC NameN-(4-aminocyclohexyl)-2-(4-chloro-3-fluorophenoxy)acetamide;2,2,2-trifluoroacetic acid
SMILESNC1CCC(NC(=O)COc2ccc(Cl)c(F)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18ClFN2O2.C2HF3O2/c15-12-6-5-11(7-13(12)16)20-8-14(19)18-10-3-1-9(17)2-4-10;3-2(4,5)1(6)7/h5-7,9-10H,1-4,8,17H2,(H,18,19);(H,6,7)
InChIKeyYECAFWAQQBYGQI-UHFFFAOYSA-N
XLogP2.88
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.78
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-2-(4-chloro-3-fluorophenoxy)acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(4-aminocyclohexyl)-2-(4-chloro-3-fluorophenoxy)acetamide;2,2,2-trifluoroacetic acid (CID 138678401) is N-(4-aminocyclohexyl)-2-(4-chloro-3-fluorophenoxy)acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(4-aminocyclohexyl)-2-(4-chloro-3-fluorophenoxy)acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(4-aminocyclohexyl)-2-(4-chloro-3-fluorophenoxy)acetamide;2,2,2-trifluoroacetic acid is NC1CCC(NC(=O)COc2ccc(Cl)c(F)c2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(4-aminocyclohexyl)-2-(4-chloro-3-fluorophenoxy)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is YECAFWAQQBYGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN2O2.C2HF3O2/c15-12-6-5-11(7-13(12)16)20-8-14(19)18-10-3-1-9(17)2-4-10;3-2(4,5)1(6)7/h5-7,9-10H,1-4,8,17H2,(H,18,19);(H,6,7).
What are the key properties of N-(4-aminocyclohexyl)-2-(4-chloro-3-fluorophenoxy)acetamide;2,2,2-trifluoroacetic acid?
N-(4-aminocyclohexyl)-2-(4-chloro-3-fluorophenoxy)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 414.78 g/mol, XLogP of 2.88, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-2-(4-chloro-3-fluorophenoxy)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 138678401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).