3-amino-3-[4-(1,1-difluoroethyl)phenyl]prop-2-enenitrile

C11H10F2N2 — CID 67179938

IUPAC3-amino-3-[4-(1,1-difluoroethyl)phenyl]prop-2-enenitrile
SMILESCC(F)(F)c1ccc(C(N)=CC#N)cc1
InChIInChI=1S/C11H10F2N2/c1-11(12,13)9-4-2-8(3-5-9)10(15)6-7-14/h2-6H,15H2,1H3
InChIKeyHURYSNQJWWSELT-UHFFFAOYSA-N
MW208.21 g/mol
LogP2.62
Rot. Bonds2

About 3-amino-3-[4-(1,1-difluoroethyl)phenyl]prop-2-enenitrile

3-amino-3-[4-(1,1-difluoroethyl)phenyl]prop-2-enenitrile (PubChem CID 67179938) has the molecular formula C11H10F2N2 and a molecular weight of 208.21 g/mol. Its IUPAC name is 3-amino-3-[4-(1,1-difluoroethyl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-amino-3-[4-(1,1-difluoroethyl)phenyl]prop-2-enenitrile
PubChem CID67179938
Molecular FormulaC11H10F2N2
Molecular Weight208.21 g/mol
Exact Mass208.08
IUPAC Name3-amino-3-[4-(1,1-difluoroethyl)phenyl]prop-2-enenitrile
SMILESCC(F)(F)c1ccc(C(N)=CC#N)cc1
InChIInChI=1S/C11H10F2N2/c1-11(12,13)9-4-2-8(3-5-9)10(15)6-7-14/h2-6H,15H2,1H3
InChIKeyHURYSNQJWWSELT-UHFFFAOYSA-N
XLogP2.62
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[4-(1,1-difluoroethyl)phenyl]prop-2-enenitrile?
The IUPAC name of 3-amino-3-[4-(1,1-difluoroethyl)phenyl]prop-2-enenitrile (CID 67179938) is 3-amino-3-[4-(1,1-difluoroethyl)phenyl]prop-2-enenitrile.
What is the SMILES notation for 3-amino-3-[4-(1,1-difluoroethyl)phenyl]prop-2-enenitrile?
The canonical SMILES for 3-amino-3-[4-(1,1-difluoroethyl)phenyl]prop-2-enenitrile is CC(F)(F)c1ccc(C(N)=CC#N)cc1.
What is the InChIKey of 3-amino-3-[4-(1,1-difluoroethyl)phenyl]prop-2-enenitrile?
The InChIKey is HURYSNQJWWSELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N2/c1-11(12,13)9-4-2-8(3-5-9)10(15)6-7-14/h2-6H,15H2,1H3.
What are the key properties of 3-amino-3-[4-(1,1-difluoroethyl)phenyl]prop-2-enenitrile?
3-amino-3-[4-(1,1-difluoroethyl)phenyl]prop-2-enenitrile has a molecular weight of 208.21 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[4-(1,1-difluoroethyl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 67179938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).