4-(1-aminohexan-2-ylamino)-3,5-difluorobenzonitrile

C13H17F2N3 — CID 81294220

IUPAC4-(1-aminohexan-2-ylamino)-3,5-difluorobenzonitrile
SMILESCCCCC(CN)Nc1c(F)cc(C#N)cc1F
InChIInChI=1S/C13H17F2N3/c1-2-3-4-10(8-17)18-13-11(14)5-9(7-16)6-12(13)15/h5-6,10,18H,2-4,8,17H2,1H3
InChIKeyZCCDNYPINOGOEB-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.77
Rot. Bonds6

About 4-(1-aminohexan-2-ylamino)-3,5-difluorobenzonitrile

4-(1-aminohexan-2-ylamino)-3,5-difluorobenzonitrile (PubChem CID 81294220) has the molecular formula C13H17F2N3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-(1-aminohexan-2-ylamino)-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-(1-aminohexan-2-ylamino)-3,5-difluorobenzonitrile
PubChem CID81294220
Molecular FormulaC13H17F2N3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name4-(1-aminohexan-2-ylamino)-3,5-difluorobenzonitrile
SMILESCCCCC(CN)Nc1c(F)cc(C#N)cc1F
InChIInChI=1S/C13H17F2N3/c1-2-3-4-10(8-17)18-13-11(14)5-9(7-16)6-12(13)15/h5-6,10,18H,2-4,8,17H2,1H3
InChIKeyZCCDNYPINOGOEB-UHFFFAOYSA-N
XLogP2.77
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-aminohexan-2-ylamino)-6-methylpyridine-4-carbonitrile
CID 114770189
2-(1-aminohexan-2-ylamino)-4-chlorobenzonitrile
CID 80703850
4-[5-(diethylamino)pentan-2-ylamino]-3,5-difluorobenzonitrile
CID 81285374
N-(1-aminohexan-2-yl)-1-(4-cyanophenyl)methanesulfonamide
CID 80697698
2-(1-aminohexan-2-ylamino)-5-bromobenzonitrile
CID 114894145
4-(2-aminoethylamino)-3,5-difluorobenzonitrile
CID 81294761
N-(1-aminohexan-2-yl)-2-cyano-3-fluorobenzenesulfonamide
CID 80696719
3,5-difluoro-4-[(4-hydroxy-3-methylbutan-2-yl)amino]benzonitrile
CID 113240534
N-(1-aminohexan-2-yl)-2-chloro-4-cyanobenzenesulfonamide;hydrochloride
CID 120875562
2-(1-aminohexan-2-ylamino)-5-nitrobenzonitrile
CID 80704522
4-(but-3-en-2-ylamino)-3,5-difluorobenzonitrile
CID 115692016
4-(2-aminopropylamino)-3,5-difluorobenzonitrile
CID 81293263

Frequently Asked Questions

What is the IUPAC name of 4-(1-aminohexan-2-ylamino)-3,5-difluorobenzonitrile?
The IUPAC name of 4-(1-aminohexan-2-ylamino)-3,5-difluorobenzonitrile (CID 81294220) is 4-(1-aminohexan-2-ylamino)-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-(1-aminohexan-2-ylamino)-3,5-difluorobenzonitrile?
The canonical SMILES for 4-(1-aminohexan-2-ylamino)-3,5-difluorobenzonitrile is CCCCC(CN)Nc1c(F)cc(C#N)cc1F.
What is the InChIKey of 4-(1-aminohexan-2-ylamino)-3,5-difluorobenzonitrile?
The InChIKey is ZCCDNYPINOGOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3/c1-2-3-4-10(8-17)18-13-11(14)5-9(7-16)6-12(13)15/h5-6,10,18H,2-4,8,17H2,1H3.
What are the key properties of 4-(1-aminohexan-2-ylamino)-3,5-difluorobenzonitrile?
4-(1-aminohexan-2-ylamino)-3,5-difluorobenzonitrile has a molecular weight of 253.30 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-aminohexan-2-ylamino)-3,5-difluorobenzonitrile is sourced from PubChem (CID 81294220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).