4-[(2,2-dimethylcyclopropyl)amino]-2,3-difluorobenzonitrile

C12H12F2N2 — CID 107933671

IUPAC4-[(2,2-dimethylcyclopropyl)amino]-2,3-difluorobenzonitrile
SMILESCC1(C)CC1Nc1ccc(C#N)c(F)c1F
InChIInChI=1S/C12H12F2N2/c1-12(2)5-9(12)16-8-4-3-7(6-15)10(13)11(8)14/h3-4,9,16H,5H2,1-2H3
InChIKeyBKGVWFBZNOCMKC-UHFFFAOYSA-N
MW222.24 g/mol
LogP3.05
Rot. Bonds2

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

4-[(2,2-dimethylcyclopropyl)amino]-2,3-difluorobenzonitrile (PubChem CID 107933671) has the molecular formula C12H12F2N2 and a molecular weight of 222.24 g/mol. Its IUPAC name is 4-[(2,2-dimethylcyclopropyl)amino]-2,3-difluorobenzonitrile.

Molecular Properties

Compound Name4-[(2,2-dimethylcyclopropyl)amino]-2,3-difluorobenzonitrile
PubChem CID107933671
Molecular FormulaC12H12F2N2
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name4-[(2,2-dimethylcyclopropyl)amino]-2,3-difluorobenzonitrile
SMILESCC1(C)CC1Nc1ccc(C#N)c(F)c1F
InChIInChI=1S/C12H12F2N2/c1-12(2)5-9(12)16-8-4-3-7(6-15)10(13)11(8)14/h3-4,9,16H,5H2,1-2H3
InChIKeyBKGVWFBZNOCMKC-UHFFFAOYSA-N
XLogP3.05
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2,2-dimethylcyclopropyl)amino]-4-methylbenzonitrile
CID 62308325
5-bromo-2-[(2,2-dimethylcyclopropyl)amino]benzonitrile
CID 114890613
4-(cycloheptylamino)-2,3-difluorobenzonitrile
CID 114017647
2-bromo-3-fluoro-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile
CID 107534098
2,3-difluoro-4-[(1-methylcyclopentyl)methylamino]benzonitrile
CID 107933836
3-[[(2,2-dimethylcyclopropyl)amino]methyl]-2-fluorobenzonitrile
CID 107114531
4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-2,3-difluorobenzonitrile
CID 107933930
2-[(2,2-dimethylcyclopropyl)amino]-6-methylpyridine-3-carbonitrile
CID 55135561
2,3-difluoro-4-(prop-2-ynylamino)benzonitrile
CID 107933287
4-(3-ethylpentan-2-ylamino)-2,3-difluorobenzonitrile
CID 107933841
2-(4-cyano-2,3-difluoroanilino)-N-methylethanesulfonamide
CID 114175359
4-(2,6-difluoroanilino)-2,3-difluorobenzonitrile
CID 107933320

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethylcyclopropyl)amino]-2,3-difluorobenzonitrile?
The IUPAC name of 4-[(2,2-dimethylcyclopropyl)amino]-2,3-difluorobenzonitrile (CID 107933671) is 4-[(2,2-dimethylcyclopropyl)amino]-2,3-difluorobenzonitrile.
What is the SMILES notation for 4-[(2,2-dimethylcyclopropyl)amino]-2,3-difluorobenzonitrile?
The canonical SMILES for 4-[(2,2-dimethylcyclopropyl)amino]-2,3-difluorobenzonitrile is CC1(C)CC1Nc1ccc(C#N)c(F)c1F.
What is the InChIKey of 4-[(2,2-dimethylcyclopropyl)amino]-2,3-difluorobenzonitrile?
The InChIKey is BKGVWFBZNOCMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2/c1-12(2)5-9(12)16-8-4-3-7(6-15)10(13)11(8)14/h3-4,9,16H,5H2,1-2H3.
What are the key properties of 4-[(2,2-dimethylcyclopropyl)amino]-2,3-difluorobenzonitrile?
4-[(2,2-dimethylcyclopropyl)amino]-2,3-difluorobenzonitrile has a molecular weight of 222.24 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethylcyclopropyl)amino]-2,3-difluorobenzonitrile is sourced from PubChem (CID 107933671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).