N-[4,4-bis(hydroxymethyl)-7-[(2,2,2-trifluoroacetyl)amino]heptyl]-2,2,2-trifluoroacetamide

C13H20F6N2O4 — CID 19354207

IUPACN-[4,4-bis(hydroxymethyl)-7-[(2,2,2-trifluoroacetyl)amino]heptyl]-2,2,2-trifluoroacetamide
SMILESO=C(NCCCC(CO)(CO)CCCNC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H20F6N2O4/c14-12(15,16)9(24)20-5-1-3-11(7-22,8-23)4-2-6-21-10(25)13(17,18)19/h22-23H,1-8H2,(H,20,24)(H,21,25)
InChIKeyVEHZNTVQQZAEIT-UHFFFAOYSA-N
MW382.30 g/mol
LogP0.87
Rot. Bonds10

About N-[4,4-bis(hydroxymethyl)-7-[(2,2,2-trifluoroacetyl)amino]heptyl]-2,2,2-trifluoroacetamide

N-[4,4-bis(hydroxymethyl)-7-[(2,2,2-trifluoroacetyl)amino]heptyl]-2,2,2-trifluoroacetamide (PubChem CID 19354207) has the molecular formula C13H20F6N2O4 and a molecular weight of 382.30 g/mol. Its IUPAC name is N-[4,4-bis(hydroxymethyl)-7-[(2,2,2-trifluoroacetyl)amino]heptyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4,4-bis(hydroxymethyl)-7-[(2,2,2-trifluoroacetyl)amino]heptyl]-2,2,2-trifluoroacetamide
PubChem CID19354207
Molecular FormulaC13H20F6N2O4
Molecular Weight382.30 g/mol
Exact Mass382.13
IUPAC NameN-[4,4-bis(hydroxymethyl)-7-[(2,2,2-trifluoroacetyl)amino]heptyl]-2,2,2-trifluoroacetamide
SMILESO=C(NCCCC(CO)(CO)CCCNC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H20F6N2O4/c14-12(15,16)9(24)20-5-1-3-11(7-22,8-23)4-2-6-21-10(25)13(17,18)19/h22-23H,1-8H2,(H,20,24)(H,21,25)
InChIKeyVEHZNTVQQZAEIT-UHFFFAOYSA-N
XLogP0.87
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4,4-bis(hydroxymethyl)-7-[(2,2,2-trifluoroacetyl)amino]heptyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4,4-bis(hydroxymethyl)-7-[(2,2,2-trifluoroacetyl)amino]heptyl]-2,2,2-trifluoroacetamide (CID 19354207) is N-[4,4-bis(hydroxymethyl)-7-[(2,2,2-trifluoroacetyl)amino]heptyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4,4-bis(hydroxymethyl)-7-[(2,2,2-trifluoroacetyl)amino]heptyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4,4-bis(hydroxymethyl)-7-[(2,2,2-trifluoroacetyl)amino]heptyl]-2,2,2-trifluoroacetamide is O=C(NCCCC(CO)(CO)CCCNC(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-[4,4-bis(hydroxymethyl)-7-[(2,2,2-trifluoroacetyl)amino]heptyl]-2,2,2-trifluoroacetamide?
The InChIKey is VEHZNTVQQZAEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F6N2O4/c14-12(15,16)9(24)20-5-1-3-11(7-22,8-23)4-2-6-21-10(25)13(17,18)19/h22-23H,1-8H2,(H,20,24)(H,21,25).
What are the key properties of N-[4,4-bis(hydroxymethyl)-7-[(2,2,2-trifluoroacetyl)amino]heptyl]-2,2,2-trifluoroacetamide?
N-[4,4-bis(hydroxymethyl)-7-[(2,2,2-trifluoroacetyl)amino]heptyl]-2,2,2-trifluoroacetamide has a molecular weight of 382.30 g/mol, XLogP of 0.87, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,4-bis(hydroxymethyl)-7-[(2,2,2-trifluoroacetyl)amino]heptyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 19354207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).