4-(3,4-dimethylphenyl)-4,4-difluoro-2-methylbutan-2-amine

C13H19F2N — CID 116839496

IUPAC4-(3,4-dimethylphenyl)-4,4-difluoro-2-methylbutan-2-amine
SMILESCc1ccc(C(F)(F)CC(C)(C)N)cc1C
InChIInChI=1S/C13H19F2N/c1-9-5-6-11(7-10(9)2)13(14,15)8-12(3,4)16/h5-7H,8,16H2,1-4H3
InChIKeyUZBHEGJQVNRANW-UHFFFAOYSA-N
MW227.30 g/mol
LogP3.52
Rot. Bonds3

About 4-(3,4-dimethylphenyl)-4,4-difluoro-2-methylbutan-2-amine

4-(3,4-dimethylphenyl)-4,4-difluoro-2-methylbutan-2-amine (PubChem CID 116839496) has the molecular formula C13H19F2N and a molecular weight of 227.30 g/mol. Its IUPAC name is 4-(3,4-dimethylphenyl)-4,4-difluoro-2-methylbutan-2-amine.

Molecular Properties

Compound Name4-(3,4-dimethylphenyl)-4,4-difluoro-2-methylbutan-2-amine
PubChem CID116839496
Molecular FormulaC13H19F2N
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name4-(3,4-dimethylphenyl)-4,4-difluoro-2-methylbutan-2-amine
SMILESCc1ccc(C(F)(F)CC(C)(C)N)cc1C
InChIInChI=1S/C13H19F2N/c1-9-5-6-11(7-10(9)2)13(14,15)8-12(3,4)16/h5-7H,8,16H2,1-4H3
InChIKeyUZBHEGJQVNRANW-UHFFFAOYSA-N
XLogP3.52
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenyl)-4,4-difluoro-2-methylbutan-2-amine?
The IUPAC name of 4-(3,4-dimethylphenyl)-4,4-difluoro-2-methylbutan-2-amine (CID 116839496) is 4-(3,4-dimethylphenyl)-4,4-difluoro-2-methylbutan-2-amine.
What is the SMILES notation for 4-(3,4-dimethylphenyl)-4,4-difluoro-2-methylbutan-2-amine?
The canonical SMILES for 4-(3,4-dimethylphenyl)-4,4-difluoro-2-methylbutan-2-amine is Cc1ccc(C(F)(F)CC(C)(C)N)cc1C.
What is the InChIKey of 4-(3,4-dimethylphenyl)-4,4-difluoro-2-methylbutan-2-amine?
The InChIKey is UZBHEGJQVNRANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N/c1-9-5-6-11(7-10(9)2)13(14,15)8-12(3,4)16/h5-7H,8,16H2,1-4H3.
What are the key properties of 4-(3,4-dimethylphenyl)-4,4-difluoro-2-methylbutan-2-amine?
4-(3,4-dimethylphenyl)-4,4-difluoro-2-methylbutan-2-amine has a molecular weight of 227.30 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenyl)-4,4-difluoro-2-methylbutan-2-amine is sourced from PubChem (CID 116839496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).