5-fluoro-2-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzonitrile

C12H13FN2O — CID 79479526

IUPAC5-fluoro-2-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzonitrile
SMILESN#Cc1cc(F)ccc1NCC1(CO)CC1
InChIInChI=1S/C12H13FN2O/c13-10-1-2-11(9(5-10)6-14)15-7-12(8-16)3-4-12/h1-2,5,15-16H,3-4,7-8H2
InChIKeyWZWYTCIFSHYXSB-UHFFFAOYSA-N
MW220.25 g/mol
LogP1.88
Rot. Bonds4

About 5-fluoro-2-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzonitrile

5-fluoro-2-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzonitrile (PubChem CID 79479526) has the molecular formula C12H13FN2O and a molecular weight of 220.25 g/mol. Its IUPAC name is 5-fluoro-2-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzonitrile
PubChem CID79479526
Molecular FormulaC12H13FN2O
Molecular Weight220.25 g/mol
Exact Mass220.10
IUPAC Name5-fluoro-2-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzonitrile
SMILESN#Cc1cc(F)ccc1NCC1(CO)CC1
InChIInChI=1S/C12H13FN2O/c13-10-1-2-11(9(5-10)6-14)15-7-12(8-16)3-4-12/h1-2,5,15-16H,3-4,7-8H2
InChIKeyWZWYTCIFSHYXSB-UHFFFAOYSA-N
XLogP1.88
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-fluoro-2-[[4-(2-hydroxyethyl)oxan-4-yl]methylamino]benzonitrile
CID 71866561
2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-5-methylbenzonitrile
CID 107927763
5-chloro-2-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile
CID 112697546
2-bromo-3-fluoro-4-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile
CID 107533899
5-fluoro-2-[(4-methoxyoxan-4-yl)methylamino]benzonitrile
CID 133400000
4-bromo-2-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile
CID 114902140
2-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-5-fluorobenzonitrile
CID 63673786
2-[[1-(2-hydroxyethyl)cyclobutyl]methylamino]-5-(trifluoromethyl)benzonitrile
CID 133375968
5-fluoro-2-[(2-hydroxyphenyl)methylamino]benzonitrile
CID 82015763
5-fluoro-2-(2-phenylethylamino)benzonitrile
CID 63672929
5-chloro-2-[[1-(2-hydroxyethyl)cyclobutyl]methylamino]benzonitrile
CID 133376054
2-[(3-ethyl-2-hydroxypentyl)amino]-5-fluorobenzonitrile
CID 113243820

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzonitrile?
The IUPAC name of 5-fluoro-2-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzonitrile (CID 79479526) is 5-fluoro-2-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzonitrile?
The canonical SMILES for 5-fluoro-2-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzonitrile is N#Cc1cc(F)ccc1NCC1(CO)CC1.
What is the InChIKey of 5-fluoro-2-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzonitrile?
The InChIKey is WZWYTCIFSHYXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O/c13-10-1-2-11(9(5-10)6-14)15-7-12(8-16)3-4-12/h1-2,5,15-16H,3-4,7-8H2.
What are the key properties of 5-fluoro-2-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzonitrile?
5-fluoro-2-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzonitrile has a molecular weight of 220.25 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzonitrile is sourced from PubChem (CID 79479526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).