N-(2,4-dimethylcyclohexyl)-4-fluoro-2-iodoaniline

C14H19FIN — CID 79768740

IUPACN-(2,4-dimethylcyclohexyl)-4-fluoro-2-iodoaniline
SMILESCC1CCC(Nc2ccc(F)cc2I)C(C)C1
InChIInChI=1S/C14H19FIN/c1-9-3-5-13(10(2)7-9)17-14-6-4-11(15)8-12(14)16/h4,6,8-10,13,17H,3,5,7H2,1-2H3
InChIKeyOVXLTEPGCCMBNP-UHFFFAOYSA-N
MW347.22 g/mol
LogP4.67
Rot. Bonds2

About N-(2,4-dimethylcyclohexyl)-4-fluoro-2-iodoaniline

N-(2,4-dimethylcyclohexyl)-4-fluoro-2-iodoaniline (PubChem CID 79768740) has the molecular formula C14H19FIN and a molecular weight of 347.22 g/mol. Its IUPAC name is N-(2,4-dimethylcyclohexyl)-4-fluoro-2-iodoaniline.

Molecular Properties

Compound NameN-(2,4-dimethylcyclohexyl)-4-fluoro-2-iodoaniline
PubChem CID79768740
Molecular FormulaC14H19FIN
Molecular Weight347.22 g/mol
Exact Mass347.05
IUPAC NameN-(2,4-dimethylcyclohexyl)-4-fluoro-2-iodoaniline
SMILESCC1CCC(Nc2ccc(F)cc2I)C(C)C1
InChIInChI=1S/C14H19FIN/c1-9-3-5-13(10(2)7-9)17-14-6-4-11(15)8-12(14)16/h4,6,8-10,13,17H,3,5,7H2,1-2H3
InChIKeyOVXLTEPGCCMBNP-UHFFFAOYSA-N
XLogP4.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.22
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylcyclohexyl)-4-fluoro-2-iodoaniline?
The IUPAC name of N-(2,4-dimethylcyclohexyl)-4-fluoro-2-iodoaniline (CID 79768740) is N-(2,4-dimethylcyclohexyl)-4-fluoro-2-iodoaniline.
What is the SMILES notation for N-(2,4-dimethylcyclohexyl)-4-fluoro-2-iodoaniline?
The canonical SMILES for N-(2,4-dimethylcyclohexyl)-4-fluoro-2-iodoaniline is CC1CCC(Nc2ccc(F)cc2I)C(C)C1.
What is the InChIKey of N-(2,4-dimethylcyclohexyl)-4-fluoro-2-iodoaniline?
The InChIKey is OVXLTEPGCCMBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FIN/c1-9-3-5-13(10(2)7-9)17-14-6-4-11(15)8-12(14)16/h4,6,8-10,13,17H,3,5,7H2,1-2H3.
What are the key properties of N-(2,4-dimethylcyclohexyl)-4-fluoro-2-iodoaniline?
N-(2,4-dimethylcyclohexyl)-4-fluoro-2-iodoaniline has a molecular weight of 347.22 g/mol, XLogP of 4.67, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylcyclohexyl)-4-fluoro-2-iodoaniline is sourced from PubChem (CID 79768740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).