N-[2-(cyclohexylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-ethoxybenzamide

C18H22F6N2O2 — CID 126478389

IUPACN-[2-(cyclohexylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-ethoxybenzamide
SMILESCCOc1ccccc1C(=O)NC(NC1CCCCC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H22F6N2O2/c1-2-28-14-11-7-6-10-13(14)15(27)26-16(17(19,20)21,18(22,23)24)25-12-8-4-3-5-9-12/h6-7,10-12,25H,2-5,8-9H2,1H3,(H,26,27)
InChIKeySHFFLNSENAQCSS-UHFFFAOYSA-N
MW412.37 g/mol
LogP4.56
Rot. Bonds6

About N-[2-(cyclohexylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-ethoxybenzamide

N-[2-(cyclohexylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-ethoxybenzamide (PubChem CID 126478389) has the molecular formula C18H22F6N2O2 and a molecular weight of 412.37 g/mol. Its IUPAC name is N-[2-(cyclohexylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-ethoxybenzamide.

Molecular Properties

Compound NameN-[2-(cyclohexylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-ethoxybenzamide
PubChem CID126478389
Molecular FormulaC18H22F6N2O2
Molecular Weight412.37 g/mol
Exact Mass412.16
IUPAC NameN-[2-(cyclohexylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-ethoxybenzamide
SMILESCCOc1ccccc1C(=O)NC(NC1CCCCC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H22F6N2O2/c1-2-28-14-11-7-6-10-13(14)15(27)26-16(17(19,20)21,18(22,23)24)25-12-8-4-3-5-9-12/h6-7,10-12,25H,2-5,8-9H2,1H3,(H,26,27)
InChIKeySHFFLNSENAQCSS-UHFFFAOYSA-N
XLogP4.56
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-ethoxybenzamide?
The IUPAC name of N-[2-(cyclohexylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-ethoxybenzamide (CID 126478389) is N-[2-(cyclohexylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-ethoxybenzamide.
What is the SMILES notation for N-[2-(cyclohexylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-ethoxybenzamide?
The canonical SMILES for N-[2-(cyclohexylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-ethoxybenzamide is CCOc1ccccc1C(=O)NC(NC1CCCCC1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-[2-(cyclohexylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-ethoxybenzamide?
The InChIKey is SHFFLNSENAQCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F6N2O2/c1-2-28-14-11-7-6-10-13(14)15(27)26-16(17(19,20)21,18(22,23)24)25-12-8-4-3-5-9-12/h6-7,10-12,25H,2-5,8-9H2,1H3,(H,26,27).
What are the key properties of N-[2-(cyclohexylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-ethoxybenzamide?
N-[2-(cyclohexylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-ethoxybenzamide has a molecular weight of 412.37 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-ethoxybenzamide is sourced from PubChem (CID 126478389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).