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

C9H11F2N — CID 84654058

IUPAC5-(1,1-difluoroethyl)-2-methylaniline
SMILESCc1ccc(C(C)(F)F)cc1N
InChIInChI=1S/C9H11F2N/c1-6-3-4-7(5-8(6)12)9(2,10)11/h3-5H,12H2,1-2H3
InChIKeyPBZKASLVLMSUCQ-UHFFFAOYSA-N
MW171.19 g/mol
LogP2.69
Rot. Bonds1

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

5-(1,1-difluoroethyl)-2-methylaniline (PubChem CID 84654058) has the molecular formula C9H11F2N and a molecular weight of 171.19 g/mol. Its IUPAC name is 5-(1,1-difluoroethyl)-2-methylaniline.

Molecular Properties

Compound Name5-(1,1-difluoroethyl)-2-methylaniline
PubChem CID84654058
Molecular FormulaC9H11F2N
Molecular Weight171.19 g/mol
Exact Mass171.09
IUPAC Name5-(1,1-difluoroethyl)-2-methylaniline
SMILESCc1ccc(C(C)(F)F)cc1N
InChIInChI=1S/C9H11F2N/c1-6-3-4-7(5-8(6)12)9(2,10)11/h3-5H,12H2,1-2H3
InChIKeyPBZKASLVLMSUCQ-UHFFFAOYSA-N
XLogP2.69
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.19
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1-difluoroethyl)-2-methylaniline?
The IUPAC name of 5-(1,1-difluoroethyl)-2-methylaniline (CID 84654058) is 5-(1,1-difluoroethyl)-2-methylaniline.
What is the SMILES notation for 5-(1,1-difluoroethyl)-2-methylaniline?
The canonical SMILES for 5-(1,1-difluoroethyl)-2-methylaniline is Cc1ccc(C(C)(F)F)cc1N.
What is the InChIKey of 5-(1,1-difluoroethyl)-2-methylaniline?
The InChIKey is PBZKASLVLMSUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2N/c1-6-3-4-7(5-8(6)12)9(2,10)11/h3-5H,12H2,1-2H3.
What are the key properties of 5-(1,1-difluoroethyl)-2-methylaniline?
5-(1,1-difluoroethyl)-2-methylaniline has a molecular weight of 171.19 g/mol, XLogP of 2.69, 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)-2-methylaniline is sourced from PubChem (CID 84654058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).