2-fluoro-5-[[1-(furan-2-yl)propan-2-ylamino]methyl]benzonitrile

C15H15FN2O — CID 107880104

IUPAC2-fluoro-5-[[1-(furan-2-yl)propan-2-ylamino]methyl]benzonitrile
SMILESCC(Cc1ccco1)NCc1ccc(F)c(C#N)c1
InChIInChI=1S/C15H15FN2O/c1-11(7-14-3-2-6-19-14)18-10-12-4-5-15(16)13(8-12)9-17/h2-6,8,11,18H,7,10H2,1H3
InChIKeyCGQRPIHYYDZTRW-UHFFFAOYSA-N
MW258.30 g/mol
LogP3.01
Rot. Bonds5

About 2-fluoro-5-[[1-(furan-2-yl)propan-2-ylamino]methyl]benzonitrile

2-fluoro-5-[[1-(furan-2-yl)propan-2-ylamino]methyl]benzonitrile (PubChem CID 107880104) has the molecular formula C15H15FN2O and a molecular weight of 258.30 g/mol. Its IUPAC name is 2-fluoro-5-[[1-(furan-2-yl)propan-2-ylamino]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[[1-(furan-2-yl)propan-2-ylamino]methyl]benzonitrile
PubChem CID107880104
Molecular FormulaC15H15FN2O
Molecular Weight258.30 g/mol
Exact Mass258.12
IUPAC Name2-fluoro-5-[[1-(furan-2-yl)propan-2-ylamino]methyl]benzonitrile
SMILESCC(Cc1ccco1)NCc1ccc(F)c(C#N)c1
InChIInChI=1S/C15H15FN2O/c1-11(7-14-3-2-6-19-14)18-10-12-4-5-15(16)13(8-12)9-17/h2-6,8,11,18H,7,10H2,1H3
InChIKeyCGQRPIHYYDZTRW-UHFFFAOYSA-N
XLogP3.01
TPSA48.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3,5-dichlorophenyl)methyl]-1-(furan-2-yl)propan-2-amine
CID 54920089
4-[[1-(furan-2-yl)propan-2-ylamino]methyl]phenol
CID 43432836
2-fluoro-5-[(hexan-2-ylamino)methyl]benzonitrile
CID 114012120
N-[(3-bromo-5-fluorophenyl)methyl]-1-(furan-2-yl)propan-2-amine
CID 79710171
2-fluoro-5-[(2-methylpentan-3-ylamino)methyl]benzonitrile
CID 107880125
2-fluoro-5-[(4-methylsulfanylbutan-2-ylamino)methyl]benzonitrile
CID 107880447
5-[[1-(furan-2-yl)propan-2-ylamino]methyl]-2-methoxyphenol
CID 43432891
N-[(4-chloro-3-nitrophenyl)methyl]-1-(furan-2-yl)propan-2-amine
CID 115280686
1-(furan-2-yl)-N-[(4-propan-2-yloxyphenyl)methyl]propan-2-amine
CID 43783131
2-fluoro-5-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]benzonitrile
CID 107880338
N-[(3-fluoro-4-methylphenyl)methyl]-4-(furan-2-yl)butan-2-amine
CID 55245951
5-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-2-fluorobenzonitrile
CID 106835037

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[1-(furan-2-yl)propan-2-ylamino]methyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[[1-(furan-2-yl)propan-2-ylamino]methyl]benzonitrile (CID 107880104) is 2-fluoro-5-[[1-(furan-2-yl)propan-2-ylamino]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[[1-(furan-2-yl)propan-2-ylamino]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[[1-(furan-2-yl)propan-2-ylamino]methyl]benzonitrile is CC(Cc1ccco1)NCc1ccc(F)c(C#N)c1.
What is the InChIKey of 2-fluoro-5-[[1-(furan-2-yl)propan-2-ylamino]methyl]benzonitrile?
The InChIKey is CGQRPIHYYDZTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O/c1-11(7-14-3-2-6-19-14)18-10-12-4-5-15(16)13(8-12)9-17/h2-6,8,11,18H,7,10H2,1H3.
What are the key properties of 2-fluoro-5-[[1-(furan-2-yl)propan-2-ylamino]methyl]benzonitrile?
2-fluoro-5-[[1-(furan-2-yl)propan-2-ylamino]methyl]benzonitrile has a molecular weight of 258.30 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[1-(furan-2-yl)propan-2-ylamino]methyl]benzonitrile is sourced from PubChem (CID 107880104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).