5-fluoro-2-[(4-methoxyoxan-4-yl)methylamino]benzonitrile

C14H17FN2O2 — CID 133400000

IUPAC5-fluoro-2-[(4-methoxyoxan-4-yl)methylamino]benzonitrile
SMILESCOC1(CNc2ccc(F)cc2C#N)CCOCC1
InChIInChI=1S/C14H17FN2O2/c1-18-14(4-6-19-7-5-14)10-17-13-3-2-12(15)8-11(13)9-16/h2-3,8,17H,4-7,10H2,1H3
InChIKeyXZQJNSMBOIGGFX-UHFFFAOYSA-N
MW264.30 g/mol
LogP2.30
Rot. Bonds4

About 5-fluoro-2-[(4-methoxyoxan-4-yl)methylamino]benzonitrile

5-fluoro-2-[(4-methoxyoxan-4-yl)methylamino]benzonitrile (PubChem CID 133400000) has the molecular formula C14H17FN2O2 and a molecular weight of 264.30 g/mol. Its IUPAC name is 5-fluoro-2-[(4-methoxyoxan-4-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[(4-methoxyoxan-4-yl)methylamino]benzonitrile
PubChem CID133400000
Molecular FormulaC14H17FN2O2
Molecular Weight264.30 g/mol
Exact Mass264.13
IUPAC Name5-fluoro-2-[(4-methoxyoxan-4-yl)methylamino]benzonitrile
SMILESCOC1(CNc2ccc(F)cc2C#N)CCOCC1
InChIInChI=1S/C14H17FN2O2/c1-18-14(4-6-19-7-5-14)10-17-13-3-2-12(15)8-11(13)9-16/h2-3,8,17H,4-7,10H2,1H3
InChIKeyXZQJNSMBOIGGFX-UHFFFAOYSA-N
XLogP2.30
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-2-[(3-methoxyoxolan-3-yl)methylamino]benzonitrile
CID 104705560
5-fluoro-2-[[4-(2-hydroxyethyl)oxan-4-yl]methylamino]benzonitrile
CID 71866561
4-[(4-methoxyoxan-4-yl)methylamino]-3-(trifluoromethyl)benzonitrile
CID 133400079
4-[(4-methoxyoxan-4-yl)methylamino]-2-(trifluoromethyl)benzonitrile
CID 133399975
5-fluoro-2-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzonitrile
CID 79479526
5-fluoro-2-[(3-morpholin-4-ylthiolan-3-yl)methylamino]benzonitrile
CID 56786379
3-[(3-methoxyoxolan-3-yl)methylamino]pyridine-4-carbonitrile
CID 104705584
N-[(4-methoxyoxan-4-yl)methyl]-2-methyl-4-nitroaniline
CID 133399860
5-fluoro-2-(3-methoxypropylamino)benzonitrile
CID 63674796
3-[(3-methoxyoxolan-3-yl)methylamino]-4-nitrobenzonitrile
CID 104762754
5-fluoro-N-[(1-methoxycyclobutyl)methyl]-2-nitroaniline
CID 107302364
3-amino-N-(2-cyano-4-fluorophenyl)oxolane-3-carboxamide
CID 82016621

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(4-methoxyoxan-4-yl)methylamino]benzonitrile?
The IUPAC name of 5-fluoro-2-[(4-methoxyoxan-4-yl)methylamino]benzonitrile (CID 133400000) is 5-fluoro-2-[(4-methoxyoxan-4-yl)methylamino]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[(4-methoxyoxan-4-yl)methylamino]benzonitrile?
The canonical SMILES for 5-fluoro-2-[(4-methoxyoxan-4-yl)methylamino]benzonitrile is COC1(CNc2ccc(F)cc2C#N)CCOCC1.
What is the InChIKey of 5-fluoro-2-[(4-methoxyoxan-4-yl)methylamino]benzonitrile?
The InChIKey is XZQJNSMBOIGGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O2/c1-18-14(4-6-19-7-5-14)10-17-13-3-2-12(15)8-11(13)9-16/h2-3,8,17H,4-7,10H2,1H3.
What are the key properties of 5-fluoro-2-[(4-methoxyoxan-4-yl)methylamino]benzonitrile?
5-fluoro-2-[(4-methoxyoxan-4-yl)methylamino]benzonitrile has a molecular weight of 264.30 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(4-methoxyoxan-4-yl)methylamino]benzonitrile is sourced from PubChem (CID 133400000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).