4-[2-[di(propan-2-yl)amino]ethylamino]-3,5-difluorobenzonitrile

C15H21F2N3 — CID 52820169

IUPAC4-[2-[di(propan-2-yl)amino]ethylamino]-3,5-difluorobenzonitrile
SMILESCC(C)N(CCNc1c(F)cc(C#N)cc1F)C(C)C
InChIInChI=1S/C15H21F2N3/c1-10(2)20(11(3)4)6-5-19-15-13(16)7-12(9-18)8-14(15)17/h7-8,10-11,19H,5-6H2,1-4H3
InChIKeyFWAFMOJQRCLNKZ-UHFFFAOYSA-N
MW281.35 g/mol
LogP3.37
Rot. Bonds6

About 4-[2-[di(propan-2-yl)amino]ethylamino]-3,5-difluorobenzonitrile

4-[2-[di(propan-2-yl)amino]ethylamino]-3,5-difluorobenzonitrile (PubChem CID 52820169) has the molecular formula C15H21F2N3 and a molecular weight of 281.35 g/mol. Its IUPAC name is 4-[2-[di(propan-2-yl)amino]ethylamino]-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[2-[di(propan-2-yl)amino]ethylamino]-3,5-difluorobenzonitrile
PubChem CID52820169
Molecular FormulaC15H21F2N3
Molecular Weight281.35 g/mol
Exact Mass281.17
IUPAC Name4-[2-[di(propan-2-yl)amino]ethylamino]-3,5-difluorobenzonitrile
SMILESCC(C)N(CCNc1c(F)cc(C#N)cc1F)C(C)C
InChIInChI=1S/C15H21F2N3/c1-10(2)20(11(3)4)6-5-19-15-13(16)7-12(9-18)8-14(15)17/h7-8,10-11,19H,5-6H2,1-4H3
InChIKeyFWAFMOJQRCLNKZ-UHFFFAOYSA-N
XLogP3.37
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-aminoethylamino)-3,5-difluorobenzonitrile
CID 81294761
3,5-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzonitrile
CID 81293333
4-(3,3-dimethylbutylamino)-3,5-difluorobenzonitrile
CID 115599015
3-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-4-fluorobenzonitrile
CID 28568695
4-(2-aminopropylamino)-3,5-difluorobenzonitrile
CID 81293263
2-chloro-6-[2-[di(propan-2-yl)amino]ethylamino]pyridine-4-carbonitrile
CID 83073946
3,5-difluoro-4-(4,4,4-trifluorobutylamino)benzonitrile
CID 79040621
3,5-difluoro-4-(4-methoxybutylamino)benzonitrile
CID 78988381
2-chloro-4-[2-[di(propan-2-yl)amino]ethylamino]benzonitrile
CID 62944344
2-amino-5-[2-[di(propan-2-yl)amino]ethylamino]benzonitrile
CID 115498963
tert-butyl N-[2-(4-cyano-2,6-difluoroanilino)ethyl]carbamate
CID 115599033
4-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]-3,5-difluorobenzonitrile
CID 107166144

Frequently Asked Questions

What is the IUPAC name of 4-[2-[di(propan-2-yl)amino]ethylamino]-3,5-difluorobenzonitrile?
The IUPAC name of 4-[2-[di(propan-2-yl)amino]ethylamino]-3,5-difluorobenzonitrile (CID 52820169) is 4-[2-[di(propan-2-yl)amino]ethylamino]-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-[2-[di(propan-2-yl)amino]ethylamino]-3,5-difluorobenzonitrile?
The canonical SMILES for 4-[2-[di(propan-2-yl)amino]ethylamino]-3,5-difluorobenzonitrile is CC(C)N(CCNc1c(F)cc(C#N)cc1F)C(C)C.
What is the InChIKey of 4-[2-[di(propan-2-yl)amino]ethylamino]-3,5-difluorobenzonitrile?
The InChIKey is FWAFMOJQRCLNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N3/c1-10(2)20(11(3)4)6-5-19-15-13(16)7-12(9-18)8-14(15)17/h7-8,10-11,19H,5-6H2,1-4H3.
What are the key properties of 4-[2-[di(propan-2-yl)amino]ethylamino]-3,5-difluorobenzonitrile?
4-[2-[di(propan-2-yl)amino]ethylamino]-3,5-difluorobenzonitrile has a molecular weight of 281.35 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[di(propan-2-yl)amino]ethylamino]-3,5-difluorobenzonitrile is sourced from PubChem (CID 52820169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).