N-(cyclohexylmethyl)-2-fluoro-3,3-bis(trifluoromethylsulfonyl)propanamide

C12H16F7NO5S2 — CID 90268324

IUPACN-(cyclohexylmethyl)-2-fluoro-3,3-bis(trifluoromethylsulfonyl)propanamide
SMILESO=C(NCC1CCCCC1)C(F)C(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H16F7NO5S2/c13-8(9(21)20-6-7-4-2-1-3-5-7)10(26(22,23)11(14,15)16)27(24,25)12(17,18)19/h7-8,10H,1-6H2,(H,20,21)
InChIKeyGZUXLYLABFTWFG-UHFFFAOYSA-N
MW451.38 g/mol
LogP2.22
Rot. Bonds6

About N-(cyclohexylmethyl)-2-fluoro-3,3-bis(trifluoromethylsulfonyl)propanamide

N-(cyclohexylmethyl)-2-fluoro-3,3-bis(trifluoromethylsulfonyl)propanamide (PubChem CID 90268324) has the molecular formula C12H16F7NO5S2 and a molecular weight of 451.38 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-2-fluoro-3,3-bis(trifluoromethylsulfonyl)propanamide.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-2-fluoro-3,3-bis(trifluoromethylsulfonyl)propanamide
PubChem CID90268324
Molecular FormulaC12H16F7NO5S2
Molecular Weight451.38 g/mol
Exact Mass451.04
IUPAC NameN-(cyclohexylmethyl)-2-fluoro-3,3-bis(trifluoromethylsulfonyl)propanamide
SMILESO=C(NCC1CCCCC1)C(F)C(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H16F7NO5S2/c13-8(9(21)20-6-7-4-2-1-3-5-7)10(26(22,23)11(14,15)16)27(24,25)12(17,18)19/h7-8,10H,1-6H2,(H,20,21)
InChIKeyGZUXLYLABFTWFG-UHFFFAOYSA-N
XLogP2.22
TPSA97.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.38
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-2-fluoro-3,3-bis(trifluoromethylsulfonyl)propanamide?
The IUPAC name of N-(cyclohexylmethyl)-2-fluoro-3,3-bis(trifluoromethylsulfonyl)propanamide (CID 90268324) is N-(cyclohexylmethyl)-2-fluoro-3,3-bis(trifluoromethylsulfonyl)propanamide.
What is the SMILES notation for N-(cyclohexylmethyl)-2-fluoro-3,3-bis(trifluoromethylsulfonyl)propanamide?
The canonical SMILES for N-(cyclohexylmethyl)-2-fluoro-3,3-bis(trifluoromethylsulfonyl)propanamide is O=C(NCC1CCCCC1)C(F)C(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of N-(cyclohexylmethyl)-2-fluoro-3,3-bis(trifluoromethylsulfonyl)propanamide?
The InChIKey is GZUXLYLABFTWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F7NO5S2/c13-8(9(21)20-6-7-4-2-1-3-5-7)10(26(22,23)11(14,15)16)27(24,25)12(17,18)19/h7-8,10H,1-6H2,(H,20,21).
What are the key properties of N-(cyclohexylmethyl)-2-fluoro-3,3-bis(trifluoromethylsulfonyl)propanamide?
N-(cyclohexylmethyl)-2-fluoro-3,3-bis(trifluoromethylsulfonyl)propanamide has a molecular weight of 451.38 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-2-fluoro-3,3-bis(trifluoromethylsulfonyl)propanamide is sourced from PubChem (CID 90268324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).