5-(1,1-difluoroethyl)-4-iodo-2-methylaniline

C9H10F2IN — CID 70640858

IUPAC5-(1,1-difluoroethyl)-4-iodo-2-methylaniline
SMILESCc1cc(I)c(C(C)(F)F)cc1N
InChIInChI=1S/C9H10F2IN/c1-5-3-7(12)6(4-8(5)13)9(2,10)11/h3-4H,13H2,1-2H3
InChIKeyQDCQEDNWIRPHFI-UHFFFAOYSA-N
MW297.09 g/mol
LogP3.29
Rot. Bonds1

About 5-(1,1-difluoroethyl)-4-iodo-2-methylaniline

5-(1,1-difluoroethyl)-4-iodo-2-methylaniline (PubChem CID 70640858) has the molecular formula C9H10F2IN and a molecular weight of 297.09 g/mol. Its IUPAC name is 5-(1,1-difluoroethyl)-4-iodo-2-methylaniline.

Molecular Properties

Compound Name5-(1,1-difluoroethyl)-4-iodo-2-methylaniline
PubChem CID70640858
Molecular FormulaC9H10F2IN
Molecular Weight297.09 g/mol
Exact Mass296.98
IUPAC Name5-(1,1-difluoroethyl)-4-iodo-2-methylaniline
SMILESCc1cc(I)c(C(C)(F)F)cc1N
InChIInChI=1S/C9H10F2IN/c1-5-3-7(12)6(4-8(5)13)9(2,10)11/h3-4H,13H2,1-2H3
InChIKeyQDCQEDNWIRPHFI-UHFFFAOYSA-N
XLogP3.29
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.09
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1-difluoroethyl)-4-iodo-2-methylaniline?
The IUPAC name of 5-(1,1-difluoroethyl)-4-iodo-2-methylaniline (CID 70640858) is 5-(1,1-difluoroethyl)-4-iodo-2-methylaniline.
What is the SMILES notation for 5-(1,1-difluoroethyl)-4-iodo-2-methylaniline?
The canonical SMILES for 5-(1,1-difluoroethyl)-4-iodo-2-methylaniline is Cc1cc(I)c(C(C)(F)F)cc1N.
What is the InChIKey of 5-(1,1-difluoroethyl)-4-iodo-2-methylaniline?
The InChIKey is QDCQEDNWIRPHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2IN/c1-5-3-7(12)6(4-8(5)13)9(2,10)11/h3-4H,13H2,1-2H3.
What are the key properties of 5-(1,1-difluoroethyl)-4-iodo-2-methylaniline?
5-(1,1-difluoroethyl)-4-iodo-2-methylaniline has a molecular weight of 297.09 g/mol, XLogP of 3.29, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-difluoroethyl)-4-iodo-2-methylaniline is sourced from PubChem (CID 70640858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).