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

C13H20F7NO6S2 — CID 144660096

IUPACN-(cyclohexylmethyl)-2-fluoro-3,3-bis(trifluoromethylsulfonyl)propanamide;methanol
SMILESCO.O=C(NCC1CCCCC1)C(F)C(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H16F7NO5S2.CH4O/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;1-2/h7-8,10H,1-6H2,(H,20,21);2H,1H3
InChIKeySMWVRLIHMWTUDK-UHFFFAOYSA-N
MW483.42 g/mol
LogP1.82
Rot. Bonds6

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

N-(cyclohexylmethyl)-2-fluoro-3,3-bis(trifluoromethylsulfonyl)propanamide;methanol (PubChem CID 144660096) has the molecular formula C13H20F7NO6S2 and a molecular weight of 483.42 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-2-fluoro-3,3-bis(trifluoromethylsulfonyl)propanamide;methanol.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-2-fluoro-3,3-bis(trifluoromethylsulfonyl)propanamide;methanol
PubChem CID144660096
Molecular FormulaC13H20F7NO6S2
Molecular Weight483.42 g/mol
Exact Mass483.06
IUPAC NameN-(cyclohexylmethyl)-2-fluoro-3,3-bis(trifluoromethylsulfonyl)propanamide;methanol
SMILESCO.O=C(NCC1CCCCC1)C(F)C(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H16F7NO5S2.CH4O/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;1-2/h7-8,10H,1-6H2,(H,20,21);2H,1H3
InChIKeySMWVRLIHMWTUDK-UHFFFAOYSA-N
XLogP1.82
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.42
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(cyclopentylmethyl)-2-methylpropanamide
CID 58333395
2-amino-N-(cyclohexylmethyl)propanamide
CID 43215382
N-(cyclopentylmethyl)-2-methylpropanamide;ethane
CID 176960669
2-amino-N-(cyclooctylmethyl)propanamide;hydrochloride
CID 119299452
3-amino-N-(cyclohexylmethyl)-2-methoxypropanamide
CID 106111277
(2S)-2-amino-N-(cyclooctylmethyl)-3,3-dimethylbutanamide;hydrochloride
CID 119741871
2-tert-butyl-N-(cyclobutylmethyl)-3,3-dimethylbutanamide
CID 146286386
3-(cyclohexylmethylamino)-2-(methylamino)-3-oxopropanoic acid
CID 115189452
5-amino-N-(cyclohexylmethyl)-2-methylpentanamide
CID 104683632
2,2-bis(trifluoromethylsulfonyl)ethylcyclohexane
CID 87174631
N-(cyclobutylmethyl)-2-methyl-3-(methylamino)propanamide
CID 79196076
N-(cyclohexylmethyl)-3-methyl-2-(methylaminomethyl)butanamide
CID 115187727

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-2-fluoro-3,3-bis(trifluoromethylsulfonyl)propanamide;methanol?
The IUPAC name of N-(cyclohexylmethyl)-2-fluoro-3,3-bis(trifluoromethylsulfonyl)propanamide;methanol (CID 144660096) is N-(cyclohexylmethyl)-2-fluoro-3,3-bis(trifluoromethylsulfonyl)propanamide;methanol.
What is the SMILES notation for N-(cyclohexylmethyl)-2-fluoro-3,3-bis(trifluoromethylsulfonyl)propanamide;methanol?
The canonical SMILES for N-(cyclohexylmethyl)-2-fluoro-3,3-bis(trifluoromethylsulfonyl)propanamide;methanol is CO.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;methanol?
The InChIKey is SMWVRLIHMWTUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F7NO5S2.CH4O/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;1-2/h7-8,10H,1-6H2,(H,20,21);2H,1H3.
What are the key properties of N-(cyclohexylmethyl)-2-fluoro-3,3-bis(trifluoromethylsulfonyl)propanamide;methanol?
N-(cyclohexylmethyl)-2-fluoro-3,3-bis(trifluoromethylsulfonyl)propanamide;methanol has a molecular weight of 483.42 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-2-fluoro-3,3-bis(trifluoromethylsulfonyl)propanamide;methanol is sourced from PubChem (CID 144660096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).