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

C13H5ClF11NO — CID 4078240

IUPACN-(3-chlorophenyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C13H5ClF11NO/c14-5-2-1-3-6(4-5)26-7(27)8(15)9(16,17)11(20,21)13(24,25)12(22,23)10(8,18)19/h1-4H,(H,26,27)
InChIKeyVMKMZNSTQMPQHW-UHFFFAOYSA-N
MW435.62 g/mol
LogP5.18
Rot. Bonds2

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

N-(3-chlorophenyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide (PubChem CID 4078240) has the molecular formula C13H5ClF11NO and a molecular weight of 435.62 g/mol. Its IUPAC name is N-(3-chlorophenyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide
PubChem CID4078240
Molecular FormulaC13H5ClF11NO
Molecular Weight435.62 g/mol
Exact Mass434.99
IUPAC NameN-(3-chlorophenyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C13H5ClF11NO/c14-5-2-1-3-6(4-5)26-7(27)8(15)9(16,17)11(20,21)13(24,25)12(22,23)10(8,18)19/h1-4H,(H,26,27)
InChIKeyVMKMZNSTQMPQHW-UHFFFAOYSA-N
XLogP5.18
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.62
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-chlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62096058
(2S)-N-(3-chlorophenyl)-2-(trifluoromethyl)oxirane-2-carboxamide
CID 151044125
1-N'-(3-chlorophenyl)-1-N-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 108982541
N-(3-chlorophenyl)-N'-(3,5-dichlorophenyl)oxamide
CID 108516544
1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-(3-fluoro-4-methylphenyl)cyclohexane-1-carboxamide
CID 88600403
methyl N-(3-chlorophenyl)carbamate
CID 16529
N-(3-chlorophenyl)acetamide;N-phenylacetamide
CID 160915382
1-N'-(3-acetylphenyl)-1-N-(3-chlorophenyl)cyclopropane-1,1-dicarboxamide
CID 108982529
1-N'-(3-chloro-2-methylphenyl)-1-N-(3-chlorophenyl)cyclopropane-1,1-dicarboxamide
CID 108982506
N-(3-chlorophenyl)-3-methylpiperidine-3-carboxamide
CID 63132655
1-(3-chlorophenyl)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea
CID 132846933
N'-(3-acetamidophenyl)-N-(3-chlorophenyl)oxamide
CID 108516501

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide (CID 4078240) is N-(3-chlorophenyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide is O=C(Nc1cccc(Cl)c1)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of N-(3-chlorophenyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide?
The InChIKey is VMKMZNSTQMPQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5ClF11NO/c14-5-2-1-3-6(4-5)26-7(27)8(15)9(16,17)11(20,21)13(24,25)12(22,23)10(8,18)19/h1-4H,(H,26,27).
What are the key properties of N-(3-chlorophenyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide?
N-(3-chlorophenyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide has a molecular weight of 435.62 g/mol, XLogP of 5.18, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide is sourced from PubChem (CID 4078240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).