4-(3,3-dimethylbutylamino)-3,5-difluorobenzonitrile

C13H16F2N2 — CID 115599015

IUPAC4-(3,3-dimethylbutylamino)-3,5-difluorobenzonitrile
SMILESCC(C)(C)CCNc1c(F)cc(C#N)cc1F
InChIInChI=1S/C13H16F2N2/c1-13(2,3)4-5-17-12-10(14)6-9(8-16)7-11(12)15/h6-7,17H,4-5H2,1-3H3
InChIKeyIXTSPBNMBMVIBV-UHFFFAOYSA-N
MW238.28 g/mol
LogP3.68
Rot. Bonds3

About 4-(3,3-dimethylbutylamino)-3,5-difluorobenzonitrile

4-(3,3-dimethylbutylamino)-3,5-difluorobenzonitrile (PubChem CID 115599015) has the molecular formula C13H16F2N2 and a molecular weight of 238.28 g/mol. Its IUPAC name is 4-(3,3-dimethylbutylamino)-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-(3,3-dimethylbutylamino)-3,5-difluorobenzonitrile
PubChem CID115599015
Molecular FormulaC13H16F2N2
Molecular Weight238.28 g/mol
Exact Mass238.13
IUPAC Name4-(3,3-dimethylbutylamino)-3,5-difluorobenzonitrile
SMILESCC(C)(C)CCNc1c(F)cc(C#N)cc1F
InChIInChI=1S/C13H16F2N2/c1-13(2,3)4-5-17-12-10(14)6-9(8-16)7-11(12)15/h6-7,17H,4-5H2,1-3H3
InChIKeyIXTSPBNMBMVIBV-UHFFFAOYSA-N
XLogP3.68
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,5-difluoro-4-(4,4,4-trifluorobutylamino)benzonitrile
CID 79040621
4-(2-aminoethylamino)-3,5-difluorobenzonitrile
CID 81294761
4-[2-[di(propan-2-yl)amino]ethylamino]-3,5-difluorobenzonitrile
CID 52820169
3,5-difluoro-4-(4-methoxybutylamino)benzonitrile
CID 78988381
tert-butyl N-[2-(4-cyano-2,6-difluoroanilino)ethyl]carbamate
CID 115599033
4-(2-aminopropylamino)-3,5-difluorobenzonitrile
CID 81293263
3,5-difluoro-4-(2-piperidin-4-yloxyethylamino)benzonitrile
CID 81293460
3,5-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzonitrile
CID 81293333
N-(3,3-dimethylbutyl)-2,6-difluoro-4-nitroaniline
CID 114048007
3,5-difluoro-4-[4-(1,2,4-triazol-4-yl)butylamino]benzonitrile
CID 133325276
4-[(2,2-dimethylcyclopropyl)methylamino]-3,5-difluorobenzonitrile
CID 113235309
4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3,5-difluorobenzonitrile
CID 133347589

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbutylamino)-3,5-difluorobenzonitrile?
The IUPAC name of 4-(3,3-dimethylbutylamino)-3,5-difluorobenzonitrile (CID 115599015) is 4-(3,3-dimethylbutylamino)-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-(3,3-dimethylbutylamino)-3,5-difluorobenzonitrile?
The canonical SMILES for 4-(3,3-dimethylbutylamino)-3,5-difluorobenzonitrile is CC(C)(C)CCNc1c(F)cc(C#N)cc1F.
What is the InChIKey of 4-(3,3-dimethylbutylamino)-3,5-difluorobenzonitrile?
The InChIKey is IXTSPBNMBMVIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2/c1-13(2,3)4-5-17-12-10(14)6-9(8-16)7-11(12)15/h6-7,17H,4-5H2,1-3H3.
What are the key properties of 4-(3,3-dimethylbutylamino)-3,5-difluorobenzonitrile?
4-(3,3-dimethylbutylamino)-3,5-difluorobenzonitrile has a molecular weight of 238.28 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbutylamino)-3,5-difluorobenzonitrile is sourced from PubChem (CID 115599015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).