5-(1,1-difluoroethyl)-2-propan-2-ylbenzonitrile

C12H13F2N — CID 158090877

IUPAC5-(1,1-difluoroethyl)-2-propan-2-ylbenzonitrile
SMILESCC(C)c1ccc(C(C)(F)F)cc1C#N
InChIInChI=1S/C12H13F2N/c1-8(2)11-5-4-10(12(3,13)14)6-9(11)7-15/h4-6,8H,1-3H3
InChIKeyQZRZVTPKASONGS-UHFFFAOYSA-N
MW209.24 g/mol
LogP3.79
Rot. Bonds2

About 5-(1,1-difluoroethyl)-2-propan-2-ylbenzonitrile

5-(1,1-difluoroethyl)-2-propan-2-ylbenzonitrile (PubChem CID 158090877) has the molecular formula C12H13F2N and a molecular weight of 209.24 g/mol. Its IUPAC name is 5-(1,1-difluoroethyl)-2-propan-2-ylbenzonitrile.

Molecular Properties

Compound Name5-(1,1-difluoroethyl)-2-propan-2-ylbenzonitrile
PubChem CID158090877
Molecular FormulaC12H13F2N
Molecular Weight209.24 g/mol
Exact Mass209.10
IUPAC Name5-(1,1-difluoroethyl)-2-propan-2-ylbenzonitrile
SMILESCC(C)c1ccc(C(C)(F)F)cc1C#N
InChIInChI=1S/C12H13F2N/c1-8(2)11-5-4-10(12(3,13)14)6-9(11)7-15/h4-6,8H,1-3H3
InChIKeyQZRZVTPKASONGS-UHFFFAOYSA-N
XLogP3.79
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1-difluoroethyl)-2-propan-2-ylbenzonitrile?
The IUPAC name of 5-(1,1-difluoroethyl)-2-propan-2-ylbenzonitrile (CID 158090877) is 5-(1,1-difluoroethyl)-2-propan-2-ylbenzonitrile.
What is the SMILES notation for 5-(1,1-difluoroethyl)-2-propan-2-ylbenzonitrile?
The canonical SMILES for 5-(1,1-difluoroethyl)-2-propan-2-ylbenzonitrile is CC(C)c1ccc(C(C)(F)F)cc1C#N.
What is the InChIKey of 5-(1,1-difluoroethyl)-2-propan-2-ylbenzonitrile?
The InChIKey is QZRZVTPKASONGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N/c1-8(2)11-5-4-10(12(3,13)14)6-9(11)7-15/h4-6,8H,1-3H3.
What are the key properties of 5-(1,1-difluoroethyl)-2-propan-2-ylbenzonitrile?
5-(1,1-difluoroethyl)-2-propan-2-ylbenzonitrile has a molecular weight of 209.24 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-difluoroethyl)-2-propan-2-ylbenzonitrile is sourced from PubChem (CID 158090877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).