2-[2-(3,3-difluorobutylamino)phenyl]acetonitrile

C12H14F2N2 — CID 84689053

IUPAC2-[2-(3,3-difluorobutylamino)phenyl]acetonitrile
SMILESCC(F)(F)CCNc1ccccc1CC#N
InChIInChI=1S/C12H14F2N2/c1-12(13,14)7-9-16-11-5-3-2-4-10(11)6-8-15/h2-5,16H,6-7,9H2,1H3
InChIKeyWFPPLOVPAKJOQI-UHFFFAOYSA-N
MW224.25 g/mol
LogP3.21
Rot. Bonds5

About 2-[2-(3,3-difluorobutylamino)phenyl]acetonitrile

2-[2-(3,3-difluorobutylamino)phenyl]acetonitrile (PubChem CID 84689053) has the molecular formula C12H14F2N2 and a molecular weight of 224.25 g/mol. Its IUPAC name is 2-[2-(3,3-difluorobutylamino)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-(3,3-difluorobutylamino)phenyl]acetonitrile
PubChem CID84689053
Molecular FormulaC12H14F2N2
Molecular Weight224.25 g/mol
Exact Mass224.11
IUPAC Name2-[2-(3,3-difluorobutylamino)phenyl]acetonitrile
SMILESCC(F)(F)CCNc1ccccc1CC#N
InChIInChI=1S/C12H14F2N2/c1-12(13,14)7-9-16-11-5-3-2-4-10(11)6-8-15/h2-5,16H,6-7,9H2,1H3
InChIKeyWFPPLOVPAKJOQI-UHFFFAOYSA-N
XLogP3.21
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,3-difluorobutylamino)phenyl]acetonitrile?
The IUPAC name of 2-[2-(3,3-difluorobutylamino)phenyl]acetonitrile (CID 84689053) is 2-[2-(3,3-difluorobutylamino)phenyl]acetonitrile.
What is the SMILES notation for 2-[2-(3,3-difluorobutylamino)phenyl]acetonitrile?
The canonical SMILES for 2-[2-(3,3-difluorobutylamino)phenyl]acetonitrile is CC(F)(F)CCNc1ccccc1CC#N.
What is the InChIKey of 2-[2-(3,3-difluorobutylamino)phenyl]acetonitrile?
The InChIKey is WFPPLOVPAKJOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2/c1-12(13,14)7-9-16-11-5-3-2-4-10(11)6-8-15/h2-5,16H,6-7,9H2,1H3.
What are the key properties of 2-[2-(3,3-difluorobutylamino)phenyl]acetonitrile?
2-[2-(3,3-difluorobutylamino)phenyl]acetonitrile has a molecular weight of 224.25 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,3-difluorobutylamino)phenyl]acetonitrile is sourced from PubChem (CID 84689053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).