4-[5-(diethylamino)pentan-2-ylamino]-3,5-difluorobenzonitrile

C16H23F2N3 — CID 81285374

IUPAC4-[5-(diethylamino)pentan-2-ylamino]-3,5-difluorobenzonitrile
SMILESCCN(CC)CCCC(C)Nc1c(F)cc(C#N)cc1F
InChIInChI=1S/C16H23F2N3/c1-4-21(5-2)8-6-7-12(3)20-16-14(17)9-13(11-19)10-15(16)18/h9-10,12,20H,4-8H2,1-3H3
InChIKeyVXYCRBNOVWYNMG-UHFFFAOYSA-N
MW295.38 g/mol
LogP3.76
Rot. Bonds8

About 4-[5-(diethylamino)pentan-2-ylamino]-3,5-difluorobenzonitrile

4-[5-(diethylamino)pentan-2-ylamino]-3,5-difluorobenzonitrile (PubChem CID 81285374) has the molecular formula C16H23F2N3 and a molecular weight of 295.38 g/mol. Its IUPAC name is 4-[5-(diethylamino)pentan-2-ylamino]-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[5-(diethylamino)pentan-2-ylamino]-3,5-difluorobenzonitrile
PubChem CID81285374
Molecular FormulaC16H23F2N3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Name4-[5-(diethylamino)pentan-2-ylamino]-3,5-difluorobenzonitrile
SMILESCCN(CC)CCCC(C)Nc1c(F)cc(C#N)cc1F
InChIInChI=1S/C16H23F2N3/c1-4-21(5-2)8-6-7-12(3)20-16-14(17)9-13(11-19)10-15(16)18/h9-10,12,20H,4-8H2,1-3H3
InChIKeyVXYCRBNOVWYNMG-UHFFFAOYSA-N
XLogP3.76
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-6-[5-(diethylamino)pentan-2-ylamino]pyridine-4-carbonitrile
CID 83073411
6-[5-(diethylamino)pentan-2-ylamino]pyridine-3-carbonitrile
CID 24692421
1-[(5-cyano-2-fluorophenyl)methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide
CID 111498200
4-cyano-N-[5-(diethylamino)pentan-2-yl]benzamide
CID 24708648
2,6-dichloro-1-N-[5-(diethylamino)pentan-2-yl]benzene-1,4-diamine
CID 106889815
6-chloro-4-[[(2S)-5-(diethylamino)pentan-2-yl]amino]-2-methylsulfanylquinoline-3-carbonitrile
CID 99923187
4-(1-aminohexan-2-ylamino)-3,5-difluorobenzonitrile
CID 81294220
4-cyano-N-[(2R)-5-(diethylamino)pentan-2-yl]benzenesulfonamide
CID 8000367
4-[3-(diethylamino)propylamino]-3-fluorobenzonitrile
CID 43657094
3,5-difluoro-4-[(4-hydroxy-3-methylbutan-2-yl)amino]benzonitrile
CID 113240534
3-fluoro-4-methyl-5-(pentan-2-ylamino)benzonitrile
CID 43728379
4-(but-3-en-2-ylamino)-3,5-difluorobenzonitrile
CID 115692016

Frequently Asked Questions

What is the IUPAC name of 4-[5-(diethylamino)pentan-2-ylamino]-3,5-difluorobenzonitrile?
The IUPAC name of 4-[5-(diethylamino)pentan-2-ylamino]-3,5-difluorobenzonitrile (CID 81285374) is 4-[5-(diethylamino)pentan-2-ylamino]-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-[5-(diethylamino)pentan-2-ylamino]-3,5-difluorobenzonitrile?
The canonical SMILES for 4-[5-(diethylamino)pentan-2-ylamino]-3,5-difluorobenzonitrile is CCN(CC)CCCC(C)Nc1c(F)cc(C#N)cc1F.
What is the InChIKey of 4-[5-(diethylamino)pentan-2-ylamino]-3,5-difluorobenzonitrile?
The InChIKey is VXYCRBNOVWYNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2N3/c1-4-21(5-2)8-6-7-12(3)20-16-14(17)9-13(11-19)10-15(16)18/h9-10,12,20H,4-8H2,1-3H3.
What are the key properties of 4-[5-(diethylamino)pentan-2-ylamino]-3,5-difluorobenzonitrile?
4-[5-(diethylamino)pentan-2-ylamino]-3,5-difluorobenzonitrile has a molecular weight of 295.38 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(diethylamino)pentan-2-ylamino]-3,5-difluorobenzonitrile is sourced from PubChem (CID 81285374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).