N-[1-[2-(difluoromethoxy)phenyl]ethyl]-3-iodo-4-methylaniline

C16H16F2INO — CID 43716319

IUPACN-[1-[2-(difluoromethoxy)phenyl]ethyl]-3-iodo-4-methylaniline
SMILESCc1ccc(NC(C)c2ccccc2OC(F)F)cc1I
InChIInChI=1S/C16H16F2INO/c1-10-7-8-12(9-14(10)19)20-11(2)13-5-3-4-6-15(13)21-16(17)18/h3-9,11,16,20H,1-2H3
InChIKeyXYPQCULGAZEJSR-UHFFFAOYSA-N
MW403.21 g/mol
LogP5.37
Rot. Bonds5

About N-[1-[2-(difluoromethoxy)phenyl]ethyl]-3-iodo-4-methylaniline

N-[1-[2-(difluoromethoxy)phenyl]ethyl]-3-iodo-4-methylaniline (PubChem CID 43716319) has the molecular formula C16H16F2INO and a molecular weight of 403.21 g/mol. Its IUPAC name is N-[1-[2-(difluoromethoxy)phenyl]ethyl]-3-iodo-4-methylaniline.

Molecular Properties

Compound NameN-[1-[2-(difluoromethoxy)phenyl]ethyl]-3-iodo-4-methylaniline
PubChem CID43716319
Molecular FormulaC16H16F2INO
Molecular Weight403.21 g/mol
Exact Mass403.02
IUPAC NameN-[1-[2-(difluoromethoxy)phenyl]ethyl]-3-iodo-4-methylaniline
SMILESCc1ccc(NC(C)c2ccccc2OC(F)F)cc1I
InChIInChI=1S/C16H16F2INO/c1-10-7-8-12(9-14(10)19)20-11(2)13-5-3-4-6-15(13)21-16(17)18/h3-9,11,16,20H,1-2H3
InChIKeyXYPQCULGAZEJSR-UHFFFAOYSA-N
XLogP5.37
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.21
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[1-[2-(difluoromethoxy)phenyl]ethyl]-3-iodo-4-methylaniline?
The IUPAC name of N-[1-[2-(difluoromethoxy)phenyl]ethyl]-3-iodo-4-methylaniline (CID 43716319) is N-[1-[2-(difluoromethoxy)phenyl]ethyl]-3-iodo-4-methylaniline.
What is the SMILES notation for N-[1-[2-(difluoromethoxy)phenyl]ethyl]-3-iodo-4-methylaniline?
The canonical SMILES for N-[1-[2-(difluoromethoxy)phenyl]ethyl]-3-iodo-4-methylaniline is Cc1ccc(NC(C)c2ccccc2OC(F)F)cc1I.
What is the InChIKey of N-[1-[2-(difluoromethoxy)phenyl]ethyl]-3-iodo-4-methylaniline?
The InChIKey is XYPQCULGAZEJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2INO/c1-10-7-8-12(9-14(10)19)20-11(2)13-5-3-4-6-15(13)21-16(17)18/h3-9,11,16,20H,1-2H3.
What are the key properties of N-[1-[2-(difluoromethoxy)phenyl]ethyl]-3-iodo-4-methylaniline?
N-[1-[2-(difluoromethoxy)phenyl]ethyl]-3-iodo-4-methylaniline has a molecular weight of 403.21 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(difluoromethoxy)phenyl]ethyl]-3-iodo-4-methylaniline is sourced from PubChem (CID 43716319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).