4-[4-(difluoromethoxy)-3,5-dimethylphenyl]but-3-en-1-amine

C13H17F2NO — CID 76997188

IUPAC4-[4-(difluoromethoxy)-3,5-dimethylphenyl]but-3-en-1-amine
SMILESCc1cc(C=CCCN)cc(C)c1OC(F)F
InChIInChI=1S/C13H17F2NO/c1-9-7-11(5-3-4-6-16)8-10(2)12(9)17-13(14)15/h3,5,7-8,13H,4,6,16H2,1-2H3
InChIKeyHQRLUJKTEZBKQO-UHFFFAOYSA-N
MW241.28 g/mol
LogP3.27
Rot. Bonds5

About 4-[4-(difluoromethoxy)-3,5-dimethylphenyl]but-3-en-1-amine

4-[4-(difluoromethoxy)-3,5-dimethylphenyl]but-3-en-1-amine (PubChem CID 76997188) has the molecular formula C13H17F2NO and a molecular weight of 241.28 g/mol. Its IUPAC name is 4-[4-(difluoromethoxy)-3,5-dimethylphenyl]but-3-en-1-amine.

Molecular Properties

Compound Name4-[4-(difluoromethoxy)-3,5-dimethylphenyl]but-3-en-1-amine
PubChem CID76997188
Molecular FormulaC13H17F2NO
Molecular Weight241.28 g/mol
Exact Mass241.13
IUPAC Name4-[4-(difluoromethoxy)-3,5-dimethylphenyl]but-3-en-1-amine
SMILESCc1cc(C=CCCN)cc(C)c1OC(F)F
InChIInChI=1S/C13H17F2NO/c1-9-7-11(5-3-4-6-16)8-10(2)12(9)17-13(14)15/h3,5,7-8,13H,4,6,16H2,1-2H3
InChIKeyHQRLUJKTEZBKQO-UHFFFAOYSA-N
XLogP3.27
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.28
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(difluoromethoxy)-3,5-dimethylphenyl]but-3-en-1-amine?
The IUPAC name of 4-[4-(difluoromethoxy)-3,5-dimethylphenyl]but-3-en-1-amine (CID 76997188) is 4-[4-(difluoromethoxy)-3,5-dimethylphenyl]but-3-en-1-amine.
What is the SMILES notation for 4-[4-(difluoromethoxy)-3,5-dimethylphenyl]but-3-en-1-amine?
The canonical SMILES for 4-[4-(difluoromethoxy)-3,5-dimethylphenyl]but-3-en-1-amine is Cc1cc(C=CCCN)cc(C)c1OC(F)F.
What is the InChIKey of 4-[4-(difluoromethoxy)-3,5-dimethylphenyl]but-3-en-1-amine?
The InChIKey is HQRLUJKTEZBKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO/c1-9-7-11(5-3-4-6-16)8-10(2)12(9)17-13(14)15/h3,5,7-8,13H,4,6,16H2,1-2H3.
What are the key properties of 4-[4-(difluoromethoxy)-3,5-dimethylphenyl]but-3-en-1-amine?
4-[4-(difluoromethoxy)-3,5-dimethylphenyl]but-3-en-1-amine has a molecular weight of 241.28 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(difluoromethoxy)-3,5-dimethylphenyl]but-3-en-1-amine is sourced from PubChem (CID 76997188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).