4-(3-amino-1,1,1-trifluoropropan-2-yl)oxy-3,5-dimethylbenzonitrile

C12H13F3N2O — CID 65456194

IUPAC4-(3-amino-1,1,1-trifluoropropan-2-yl)oxy-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1OC(CN)C(F)(F)F
InChIInChI=1S/C12H13F3N2O/c1-7-3-9(5-16)4-8(2)11(7)18-10(6-17)12(13,14)15/h3-4,10H,6,17H2,1-2H3
InChIKeyCYMNSTCVRCFTQY-UHFFFAOYSA-N
MW258.24 g/mol
LogP2.44
Rot. Bonds3

About 4-(3-amino-1,1,1-trifluoropropan-2-yl)oxy-3,5-dimethylbenzonitrile

4-(3-amino-1,1,1-trifluoropropan-2-yl)oxy-3,5-dimethylbenzonitrile (PubChem CID 65456194) has the molecular formula C12H13F3N2O and a molecular weight of 258.24 g/mol. Its IUPAC name is 4-(3-amino-1,1,1-trifluoropropan-2-yl)oxy-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-(3-amino-1,1,1-trifluoropropan-2-yl)oxy-3,5-dimethylbenzonitrile
PubChem CID65456194
Molecular FormulaC12H13F3N2O
Molecular Weight258.24 g/mol
Exact Mass258.10
IUPAC Name4-(3-amino-1,1,1-trifluoropropan-2-yl)oxy-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1OC(CN)C(F)(F)F
InChIInChI=1S/C12H13F3N2O/c1-7-3-9(5-16)4-8(2)11(7)18-10(6-17)12(13,14)15/h3-4,10H,6,17H2,1-2H3
InChIKeyCYMNSTCVRCFTQY-UHFFFAOYSA-N
XLogP2.44
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-1,1,1-trifluoropropan-2-yl)oxy-3,5-dimethylbenzonitrile?
The IUPAC name of 4-(3-amino-1,1,1-trifluoropropan-2-yl)oxy-3,5-dimethylbenzonitrile (CID 65456194) is 4-(3-amino-1,1,1-trifluoropropan-2-yl)oxy-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-(3-amino-1,1,1-trifluoropropan-2-yl)oxy-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-(3-amino-1,1,1-trifluoropropan-2-yl)oxy-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1OC(CN)C(F)(F)F.
What is the InChIKey of 4-(3-amino-1,1,1-trifluoropropan-2-yl)oxy-3,5-dimethylbenzonitrile?
The InChIKey is CYMNSTCVRCFTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O/c1-7-3-9(5-16)4-8(2)11(7)18-10(6-17)12(13,14)15/h3-4,10H,6,17H2,1-2H3.
What are the key properties of 4-(3-amino-1,1,1-trifluoropropan-2-yl)oxy-3,5-dimethylbenzonitrile?
4-(3-amino-1,1,1-trifluoropropan-2-yl)oxy-3,5-dimethylbenzonitrile has a molecular weight of 258.24 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-1,1,1-trifluoropropan-2-yl)oxy-3,5-dimethylbenzonitrile is sourced from PubChem (CID 65456194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).