4-(4-amino-2,3,6-trifluoro-5-methylphenyl)-3,5-difluoro-2,6-dimethylaniline

C15H13F5N2 — CID 118066890

IUPAC4-(4-amino-2,3,6-trifluoro-5-methylphenyl)-3,5-difluoro-2,6-dimethylaniline
SMILESCc1c(N)c(C)c(F)c(-c2c(F)c(C)c(N)c(F)c2F)c1F
InChIInChI=1S/C15H13F5N2/c1-4-9(16)7(10(17)5(2)14(4)21)8-11(18)6(3)15(22)13(20)12(8)19/h21-22H2,1-3H3
InChIKeyHBGXSTWULJIBHA-UHFFFAOYSA-N
MW316.27 g/mol
LogP4.14
Rot. Bonds1

About 4-(4-amino-2,3,6-trifluoro-5-methylphenyl)-3,5-difluoro-2,6-dimethylaniline

4-(4-amino-2,3,6-trifluoro-5-methylphenyl)-3,5-difluoro-2,6-dimethylaniline (PubChem CID 118066890) has the molecular formula C15H13F5N2 and a molecular weight of 316.27 g/mol. Its IUPAC name is 4-(4-amino-2,3,6-trifluoro-5-methylphenyl)-3,5-difluoro-2,6-dimethylaniline.

Molecular Properties

Compound Name4-(4-amino-2,3,6-trifluoro-5-methylphenyl)-3,5-difluoro-2,6-dimethylaniline
PubChem CID118066890
Molecular FormulaC15H13F5N2
Molecular Weight316.27 g/mol
Exact Mass316.10
IUPAC Name4-(4-amino-2,3,6-trifluoro-5-methylphenyl)-3,5-difluoro-2,6-dimethylaniline
SMILESCc1c(N)c(C)c(F)c(-c2c(F)c(C)c(N)c(F)c2F)c1F
InChIInChI=1S/C15H13F5N2/c1-4-9(16)7(10(17)5(2)14(4)21)8-11(18)6(3)15(22)13(20)12(8)19/h21-22H2,1-3H3
InChIKeyHBGXSTWULJIBHA-UHFFFAOYSA-N
XLogP4.14
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2,3,6-trifluoro-5-methylphenyl)-3,5-difluoro-2,6-dimethylaniline?
The IUPAC name of 4-(4-amino-2,3,6-trifluoro-5-methylphenyl)-3,5-difluoro-2,6-dimethylaniline (CID 118066890) is 4-(4-amino-2,3,6-trifluoro-5-methylphenyl)-3,5-difluoro-2,6-dimethylaniline.
What is the SMILES notation for 4-(4-amino-2,3,6-trifluoro-5-methylphenyl)-3,5-difluoro-2,6-dimethylaniline?
The canonical SMILES for 4-(4-amino-2,3,6-trifluoro-5-methylphenyl)-3,5-difluoro-2,6-dimethylaniline is Cc1c(N)c(C)c(F)c(-c2c(F)c(C)c(N)c(F)c2F)c1F.
What is the InChIKey of 4-(4-amino-2,3,6-trifluoro-5-methylphenyl)-3,5-difluoro-2,6-dimethylaniline?
The InChIKey is HBGXSTWULJIBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F5N2/c1-4-9(16)7(10(17)5(2)14(4)21)8-11(18)6(3)15(22)13(20)12(8)19/h21-22H2,1-3H3.
What are the key properties of 4-(4-amino-2,3,6-trifluoro-5-methylphenyl)-3,5-difluoro-2,6-dimethylaniline?
4-(4-amino-2,3,6-trifluoro-5-methylphenyl)-3,5-difluoro-2,6-dimethylaniline has a molecular weight of 316.27 g/mol, XLogP of 4.14, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2,3,6-trifluoro-5-methylphenyl)-3,5-difluoro-2,6-dimethylaniline is sourced from PubChem (CID 118066890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).