4-[(2,2-dimethylcyclopropyl)methylamino]-3,5-difluorobenzonitrile

C13H14F2N2 — CID 113235309

IUPAC4-[(2,2-dimethylcyclopropyl)methylamino]-3,5-difluorobenzonitrile
SMILESCC1(C)CC1CNc1c(F)cc(C#N)cc1F
InChIInChI=1S/C13H14F2N2/c1-13(2)5-9(13)7-17-12-10(14)3-8(6-16)4-11(12)15/h3-4,9,17H,5,7H2,1-2H3
InChIKeyRNFFJOCOCVNAIW-UHFFFAOYSA-N
MW236.26 g/mol
LogP3.29
Rot. Bonds3

About 4-[(2,2-dimethylcyclopropyl)methylamino]-3,5-difluorobenzonitrile

4-[(2,2-dimethylcyclopropyl)methylamino]-3,5-difluorobenzonitrile (PubChem CID 113235309) has the molecular formula C13H14F2N2 and a molecular weight of 236.26 g/mol. Its IUPAC name is 4-[(2,2-dimethylcyclopropyl)methylamino]-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[(2,2-dimethylcyclopropyl)methylamino]-3,5-difluorobenzonitrile
PubChem CID113235309
Molecular FormulaC13H14F2N2
Molecular Weight236.26 g/mol
Exact Mass236.11
IUPAC Name4-[(2,2-dimethylcyclopropyl)methylamino]-3,5-difluorobenzonitrile
SMILESCC1(C)CC1CNc1c(F)cc(C#N)cc1F
InChIInChI=1S/C13H14F2N2/c1-13(2)5-9(13)7-17-12-10(14)3-8(6-16)4-11(12)15/h3-4,9,17H,5,7H2,1-2H3
InChIKeyRNFFJOCOCVNAIW-UHFFFAOYSA-N
XLogP3.29
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethylcyclopropyl)methylamino]-3,5-difluorobenzonitrile?
The IUPAC name of 4-[(2,2-dimethylcyclopropyl)methylamino]-3,5-difluorobenzonitrile (CID 113235309) is 4-[(2,2-dimethylcyclopropyl)methylamino]-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-[(2,2-dimethylcyclopropyl)methylamino]-3,5-difluorobenzonitrile?
The canonical SMILES for 4-[(2,2-dimethylcyclopropyl)methylamino]-3,5-difluorobenzonitrile is CC1(C)CC1CNc1c(F)cc(C#N)cc1F.
What is the InChIKey of 4-[(2,2-dimethylcyclopropyl)methylamino]-3,5-difluorobenzonitrile?
The InChIKey is RNFFJOCOCVNAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2/c1-13(2)5-9(13)7-17-12-10(14)3-8(6-16)4-11(12)15/h3-4,9,17H,5,7H2,1-2H3.
What are the key properties of 4-[(2,2-dimethylcyclopropyl)methylamino]-3,5-difluorobenzonitrile?
4-[(2,2-dimethylcyclopropyl)methylamino]-3,5-difluorobenzonitrile has a molecular weight of 236.26 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethylcyclopropyl)methylamino]-3,5-difluorobenzonitrile is sourced from PubChem (CID 113235309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).