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

C14H7ClF11NO — CID 88600155

IUPACN-(2-chloro-5-methylphenyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide
SMILESCc1ccc(Cl)c(NC(=O)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)c1
InChIInChI=1S/C14H7ClF11NO/c1-5-2-3-6(15)7(4-5)27-8(28)9(16)10(17,18)12(21,22)14(25,26)13(23,24)11(9,19)20/h2-4H,1H3,(H,27,28)
InChIKeyOMHAFBLHDREDAO-UHFFFAOYSA-N
MW449.65 g/mol
LogP5.49
Rot. Bonds2

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

N-(2-chloro-5-methylphenyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide (PubChem CID 88600155) has the molecular formula C14H7ClF11NO and a molecular weight of 449.65 g/mol. Its IUPAC name is N-(2-chloro-5-methylphenyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-5-methylphenyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide
PubChem CID88600155
Molecular FormulaC14H7ClF11NO
Molecular Weight449.65 g/mol
Exact Mass449.00
IUPAC NameN-(2-chloro-5-methylphenyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide
SMILESCc1ccc(Cl)c(NC(=O)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)c1
InChIInChI=1S/C14H7ClF11NO/c1-5-2-3-6(15)7(4-5)27-8(28)9(16)10(17,18)12(21,22)14(25,26)13(23,24)11(9,19)20/h2-4H,1H3,(H,27,28)
InChIKeyOMHAFBLHDREDAO-UHFFFAOYSA-N
XLogP5.49
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.65
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-[4-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]phenyl]cyclohexane-1-carboxamide
CID 4187067
1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-(5-methyl-2-nitrophenyl)cyclohexane-1-carboxamide
CID 88600402
2-bromo-N-(2-chloro-5-methylphenyl)acetamide
CID 82111012
N-(2-chloro-5-methylphenyl)cyclopropanecarboxamide
CID 70795609
N-(4-chloro-2-fluorophenyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide
CID 3487315
N-(2-chloro-5-methylphenyl)-1-cyano-3-methylcyclobutane-1-carboxamide
CID 103771809
1-carbamothioyl-N-(2-chloro-5-methylphenyl)cyclobutane-1-carboxamide
CID 107625997
N-(2-chloro-5-methylphenyl)-3-methylbut-2-enamide
CID 130162808
1-N,3-N-bis(2-chloro-5-methylphenyl)benzene-1,3-dicarboxamide
CID 4179240
N-(2-chloro-5-methylphenyl)-2-(methylamino)acetamide;hydrochloride
CID 119705341
N-(2-chloro-5-methylphenyl)cyclohexanecarboxamide
CID 123821603
N-(2-chloro-5-methylphenyl)-2,2,3,3-tetrafluoropropanamide
CID 103769557

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-methylphenyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide?
The IUPAC name of N-(2-chloro-5-methylphenyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide (CID 88600155) is N-(2-chloro-5-methylphenyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-(2-chloro-5-methylphenyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide?
The canonical SMILES for N-(2-chloro-5-methylphenyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide is Cc1ccc(Cl)c(NC(=O)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)c1.
What is the InChIKey of N-(2-chloro-5-methylphenyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide?
The InChIKey is OMHAFBLHDREDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClF11NO/c1-5-2-3-6(15)7(4-5)27-8(28)9(16)10(17,18)12(21,22)14(25,26)13(23,24)11(9,19)20/h2-4H,1H3,(H,27,28).
What are the key properties of N-(2-chloro-5-methylphenyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide?
N-(2-chloro-5-methylphenyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide has a molecular weight of 449.65 g/mol, XLogP of 5.49, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-methylphenyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide is sourced from PubChem (CID 88600155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).