N-(2-chloro-5-iodophenyl)-3,3-difluorocyclohexane-1-carboxamide

C13H13ClF2INO — CID 114258882

IUPACN-(2-chloro-5-iodophenyl)-3,3-difluorocyclohexane-1-carboxamide
SMILESO=C(Nc1cc(I)ccc1Cl)C1CCCC(F)(F)C1
InChIInChI=1S/C13H13ClF2INO/c14-10-4-3-9(17)6-11(10)18-12(19)8-2-1-5-13(15,16)7-8/h3-4,6,8H,1-2,5,7H2,(H,18,19)
InChIKeyLMGBJRMOZBADOZ-UHFFFAOYSA-N
MW399.61 g/mol
LogP4.71
Rot. Bonds2

About N-(2-chloro-5-iodophenyl)-3,3-difluorocyclohexane-1-carboxamide

N-(2-chloro-5-iodophenyl)-3,3-difluorocyclohexane-1-carboxamide (PubChem CID 114258882) has the molecular formula C13H13ClF2INO and a molecular weight of 399.61 g/mol. Its IUPAC name is N-(2-chloro-5-iodophenyl)-3,3-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-5-iodophenyl)-3,3-difluorocyclohexane-1-carboxamide
PubChem CID114258882
Molecular FormulaC13H13ClF2INO
Molecular Weight399.61 g/mol
Exact Mass398.97
IUPAC NameN-(2-chloro-5-iodophenyl)-3,3-difluorocyclohexane-1-carboxamide
SMILESO=C(Nc1cc(I)ccc1Cl)C1CCCC(F)(F)C1
InChIInChI=1S/C13H13ClF2INO/c14-10-4-3-9(17)6-11(10)18-12(19)8-2-1-5-13(15,16)7-8/h3-4,6,8H,1-2,5,7H2,(H,18,19)
InChIKeyLMGBJRMOZBADOZ-UHFFFAOYSA-N
XLogP4.71
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.61
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,3-difluoro-N-(2-methyl-6-oxo-1H-pyridin-3-yl)cyclohexane-1-carboxamide
CID 177192498
(1S)-N-(2-aminosulfanyl-4-pyridinyl)-3,3-difluorocyclohexane-1-carboxamide;1,2-dichlorobenzene
CID 177192771
N-(6-chloropyrazin-2-yl)-3,3-difluorocyclohexane-1-carboxamide
CID 114226828
N-(2-chloro-5-methylphenyl)cyclohexanecarboxamide
CID 123821603
4-[(3,3-difluorocyclohexanecarbonyl)amino]pyridine-2-carboxamide
CID 177192399
N-(2-chloro-5-nitrophenyl)cyclopentanecarboxamide
CID 3328089
N-(2-chloro-5-methylphenyl)cyclopropanecarboxamide
CID 70795609
N-(2-chloro-5-sulfamoylphenyl)cyclobutanecarboxamide
CID 61131077
N-(2-chloro-5-iodophenyl)-1-cyanocyclopentane-1-carboxamide
CID 113255375
(2S)-2-amino-N-(2-chloro-5-iodophenyl)propanamide
CID 130498897
N-(3-acetamido-4-chlorophenyl)cyclohexanecarboxamide
CID 47408126
N-(2,3-dichlorophenyl)cyclohexanecarboxamide
CID 836509

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-iodophenyl)-3,3-difluorocyclohexane-1-carboxamide?
The IUPAC name of N-(2-chloro-5-iodophenyl)-3,3-difluorocyclohexane-1-carboxamide (CID 114258882) is N-(2-chloro-5-iodophenyl)-3,3-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-(2-chloro-5-iodophenyl)-3,3-difluorocyclohexane-1-carboxamide?
The canonical SMILES for N-(2-chloro-5-iodophenyl)-3,3-difluorocyclohexane-1-carboxamide is O=C(Nc1cc(I)ccc1Cl)C1CCCC(F)(F)C1.
What is the InChIKey of N-(2-chloro-5-iodophenyl)-3,3-difluorocyclohexane-1-carboxamide?
The InChIKey is LMGBJRMOZBADOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF2INO/c14-10-4-3-9(17)6-11(10)18-12(19)8-2-1-5-13(15,16)7-8/h3-4,6,8H,1-2,5,7H2,(H,18,19).
What are the key properties of N-(2-chloro-5-iodophenyl)-3,3-difluorocyclohexane-1-carboxamide?
N-(2-chloro-5-iodophenyl)-3,3-difluorocyclohexane-1-carboxamide has a molecular weight of 399.61 g/mol, XLogP of 4.71, 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-iodophenyl)-3,3-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 114258882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).