3-amino-3-[3-(difluoromethyl)phenyl]propanenitrile

C10H10F2N2 — CID 55269014

IUPAC3-amino-3-[3-(difluoromethyl)phenyl]propanenitrile
SMILESN#CCC(N)c1cccc(C(F)F)c1
InChIInChI=1S/C10H10F2N2/c11-10(12)8-3-1-2-7(6-8)9(14)4-5-13/h1-3,6,9-10H,4,14H2
InChIKeyBTMPRFPROLESPN-UHFFFAOYSA-N
MW196.20 g/mol
LogP2.54
Rot. Bonds3

About 3-amino-3-[3-(difluoromethyl)phenyl]propanenitrile

3-amino-3-[3-(difluoromethyl)phenyl]propanenitrile (PubChem CID 55269014) has the molecular formula C10H10F2N2 and a molecular weight of 196.20 g/mol. Its IUPAC name is 3-amino-3-[3-(difluoromethyl)phenyl]propanenitrile.

Molecular Properties

Compound Name3-amino-3-[3-(difluoromethyl)phenyl]propanenitrile
PubChem CID55269014
Molecular FormulaC10H10F2N2
Molecular Weight196.20 g/mol
Exact Mass196.08
IUPAC Name3-amino-3-[3-(difluoromethyl)phenyl]propanenitrile
SMILESN#CCC(N)c1cccc(C(F)F)c1
InChIInChI=1S/C10H10F2N2/c11-10(12)8-3-1-2-7(6-8)9(14)4-5-13/h1-3,6,9-10H,4,14H2
InChIKeyBTMPRFPROLESPN-UHFFFAOYSA-N
XLogP2.54
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[3-(difluoromethyl)phenyl]propanenitrile?
The IUPAC name of 3-amino-3-[3-(difluoromethyl)phenyl]propanenitrile (CID 55269014) is 3-amino-3-[3-(difluoromethyl)phenyl]propanenitrile.
What is the SMILES notation for 3-amino-3-[3-(difluoromethyl)phenyl]propanenitrile?
The canonical SMILES for 3-amino-3-[3-(difluoromethyl)phenyl]propanenitrile is N#CCC(N)c1cccc(C(F)F)c1.
What is the InChIKey of 3-amino-3-[3-(difluoromethyl)phenyl]propanenitrile?
The InChIKey is BTMPRFPROLESPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2N2/c11-10(12)8-3-1-2-7(6-8)9(14)4-5-13/h1-3,6,9-10H,4,14H2.
What are the key properties of 3-amino-3-[3-(difluoromethyl)phenyl]propanenitrile?
3-amino-3-[3-(difluoromethyl)phenyl]propanenitrile has a molecular weight of 196.20 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[3-(difluoromethyl)phenyl]propanenitrile is sourced from PubChem (CID 55269014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).