2-fluoro-5-(spiro[4.5]decan-8-ylamino)benzonitrile

C17H21FN2 — CID 114817606

IUPAC2-fluoro-5-(spiro[4.5]decan-8-ylamino)benzonitrile
SMILESN#Cc1cc(NC2CCC3(CCCC3)CC2)ccc1F
InChIInChI=1S/C17H21FN2/c18-16-4-3-15(11-13(16)12-19)20-14-5-9-17(10-6-14)7-1-2-8-17/h3-4,11,14,20H,1-2,5-10H2
InChIKeyISMSDRTVUPDXEN-UHFFFAOYSA-N
MW272.37 g/mol
LogP4.61
Rot. Bonds2

About 2-fluoro-5-(spiro[4.5]decan-8-ylamino)benzonitrile

2-fluoro-5-(spiro[4.5]decan-8-ylamino)benzonitrile (PubChem CID 114817606) has the molecular formula C17H21FN2 and a molecular weight of 272.37 g/mol. Its IUPAC name is 2-fluoro-5-(spiro[4.5]decan-8-ylamino)benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-(spiro[4.5]decan-8-ylamino)benzonitrile
PubChem CID114817606
Molecular FormulaC17H21FN2
Molecular Weight272.37 g/mol
Exact Mass272.17
IUPAC Name2-fluoro-5-(spiro[4.5]decan-8-ylamino)benzonitrile
SMILESN#Cc1cc(NC2CCC3(CCCC3)CC2)ccc1F
InChIInChI=1S/C17H21FN2/c18-16-4-3-15(11-13(16)12-19)20-14-5-9-17(10-6-14)7-1-2-8-17/h3-4,11,14,20H,1-2,5-10H2
InChIKeyISMSDRTVUPDXEN-UHFFFAOYSA-N
XLogP4.61
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-chloro-4-fluorophenyl)spiro[4.5]decan-8-amine
CID 114817207
5-[(2,2-dimethylcyclohexyl)amino]-2-fluorobenzonitrile
CID 79835897
2-fluoro-5-(oxepan-4-ylamino)benzonitrile
CID 65079147
4-chloro-2-(spiro[4.5]decan-8-ylamino)benzonitrile
CID 114817293
5-[(1,1-dioxothian-3-yl)amino]-2-fluorobenzonitrile
CID 63923237
2-fluoro-5-(thian-3-ylamino)benzonitrile
CID 62872546
5-[(3-aminocyclobutyl)amino]-2-fluorobenzonitrile
CID 80562506
5-[(1-ethylpiperidin-4-yl)amino]-2-fluorobenzonitrile
CID 62315553
2-fluoro-5-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]benzonitrile
CID 63476589
5-[(2,6-dimethylcyclohexyl)amino]-2-fluorobenzonitrile
CID 63476932
5-bromo-2-(spiro[4.5]decan-8-ylamino)benzonitrile
CID 114817827
2-fluoro-5-[(2-methylthian-3-yl)amino]benzonitrile
CID 79957768

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(spiro[4.5]decan-8-ylamino)benzonitrile?
The IUPAC name of 2-fluoro-5-(spiro[4.5]decan-8-ylamino)benzonitrile (CID 114817606) is 2-fluoro-5-(spiro[4.5]decan-8-ylamino)benzonitrile.
What is the SMILES notation for 2-fluoro-5-(spiro[4.5]decan-8-ylamino)benzonitrile?
The canonical SMILES for 2-fluoro-5-(spiro[4.5]decan-8-ylamino)benzonitrile is N#Cc1cc(NC2CCC3(CCCC3)CC2)ccc1F.
What is the InChIKey of 2-fluoro-5-(spiro[4.5]decan-8-ylamino)benzonitrile?
The InChIKey is ISMSDRTVUPDXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2/c18-16-4-3-15(11-13(16)12-19)20-14-5-9-17(10-6-14)7-1-2-8-17/h3-4,11,14,20H,1-2,5-10H2.
What are the key properties of 2-fluoro-5-(spiro[4.5]decan-8-ylamino)benzonitrile?
2-fluoro-5-(spiro[4.5]decan-8-ylamino)benzonitrile has a molecular weight of 272.37 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(spiro[4.5]decan-8-ylamino)benzonitrile is sourced from PubChem (CID 114817606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).