N-(4-butan-2-ylphenyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide

C17H14F11NO — CID 3532407

IUPACN-(4-butan-2-ylphenyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide
SMILESCCC(C)c1ccc(NC(=O)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)cc1
InChIInChI=1S/C17H14F11NO/c1-3-8(2)9-4-6-10(7-5-9)29-11(30)12(18)13(19,20)15(23,24)17(27,28)16(25,26)14(12,21)22/h4-8H,3H2,1-2H3,(H,29,30)
InChIKeyNDNUDVXJSNKLHR-UHFFFAOYSA-N
MW457.28 g/mol
LogP6.04
Rot. Bonds4

About N-(4-butan-2-ylphenyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide

N-(4-butan-2-ylphenyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide (PubChem CID 3532407) has the molecular formula C17H14F11NO and a molecular weight of 457.28 g/mol. Its IUPAC name is N-(4-butan-2-ylphenyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(4-butan-2-ylphenyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide
PubChem CID3532407
Molecular FormulaC17H14F11NO
Molecular Weight457.28 g/mol
Exact Mass457.09
IUPAC NameN-(4-butan-2-ylphenyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide
SMILESCCC(C)c1ccc(NC(=O)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)cc1
InChIInChI=1S/C17H14F11NO/c1-3-8(2)9-4-6-10(7-5-9)29-11(30)12(18)13(19,20)15(23,24)17(27,28)16(25,26)14(12,21)22/h4-8H,3H2,1-2H3,(H,29,30)
InChIKeyNDNUDVXJSNKLHR-UHFFFAOYSA-N
XLogP6.04
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.28
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-(4-butan-2-ylphenyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide with MolForge

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Related Compounds

2-amino-N-(4-butan-2-ylphenyl)acetamide
CID 43218233
N-[4-[(2R)-butan-2-yl]phenyl]-2-chloroacetamide
CID 2384376
ethyl N-[4-[(2S)-butan-2-yl]phenyl]carbamate
CID 40507045
1-(4-butan-2-ylphenyl)-3-(2-fluorophenyl)urea
CID 17398492
N-(4-butan-2-ylphenyl)-2,3-dihydroxy-N'-methylbutanediamide
CID 23585233
1-(4-butan-2-ylphenyl)-3-tert-butylurea
CID 6471062
2-(4-bromophenyl)-N-[4-[(2R)-butan-2-yl]phenyl]acetamide
CID 7299572
2-amino-N-(4-butan-2-ylphenyl)-2-phenylacetamide
CID 43702131
(2S)-2-amino-N-(4-butan-2-ylphenyl)-2-phenylacetamide
CID 104897241
2-amino-N-(4-butan-2-ylphenyl)-1-methylcyclopentane-1-carboxamide
CID 82763771
4-benzamido-N-(4-butan-2-ylphenyl)benzamide
CID 17153198
2-amino-N-(4-butan-2-ylphenyl)-3-methylpentanamide
CID 43702138

Frequently Asked Questions

What is the IUPAC name of N-(4-butan-2-ylphenyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide?
The IUPAC name of N-(4-butan-2-ylphenyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide (CID 3532407) is N-(4-butan-2-ylphenyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-(4-butan-2-ylphenyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide?
The canonical SMILES for N-(4-butan-2-ylphenyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide is CCC(C)c1ccc(NC(=O)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)cc1.
What is the InChIKey of N-(4-butan-2-ylphenyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide?
The InChIKey is NDNUDVXJSNKLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F11NO/c1-3-8(2)9-4-6-10(7-5-9)29-11(30)12(18)13(19,20)15(23,24)17(27,28)16(25,26)14(12,21)22/h4-8H,3H2,1-2H3,(H,29,30).
What are the key properties of N-(4-butan-2-ylphenyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide?
N-(4-butan-2-ylphenyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide has a molecular weight of 457.28 g/mol, XLogP of 6.04, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butan-2-ylphenyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide is sourced from PubChem (CID 3532407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).