1-[amino-(3-fluorophenyl)methyl]cyclobutane-1-carbonitrile

C12H13FN2 — CID 116943746

IUPAC1-[amino-(3-fluorophenyl)methyl]cyclobutane-1-carbonitrile
SMILESN#CC1(C(N)c2cccc(F)c2)CCC1
InChIInChI=1S/C12H13FN2/c13-10-4-1-3-9(7-10)11(15)12(8-14)5-2-6-12/h1,3-4,7,11H,2,5-6,15H2
InChIKeyXIYHFIRIZWXIFJ-UHFFFAOYSA-N
MW204.25 g/mol
LogP2.52
Rot. Bonds2

About 1-[amino-(3-fluorophenyl)methyl]cyclobutane-1-carbonitrile

1-[amino-(3-fluorophenyl)methyl]cyclobutane-1-carbonitrile (PubChem CID 116943746) has the molecular formula C12H13FN2 and a molecular weight of 204.25 g/mol. Its IUPAC name is 1-[amino-(3-fluorophenyl)methyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[amino-(3-fluorophenyl)methyl]cyclobutane-1-carbonitrile
PubChem CID116943746
Molecular FormulaC12H13FN2
Molecular Weight204.25 g/mol
Exact Mass204.11
IUPAC Name1-[amino-(3-fluorophenyl)methyl]cyclobutane-1-carbonitrile
SMILESN#CC1(C(N)c2cccc(F)c2)CCC1
InChIInChI=1S/C12H13FN2/c13-10-4-1-3-9(7-10)11(15)12(8-14)5-2-6-12/h1,3-4,7,11H,2,5-6,15H2
InChIKeyXIYHFIRIZWXIFJ-UHFFFAOYSA-N
XLogP2.52
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[amino-(3-chloro-4-fluorophenyl)methyl]cyclobutane-1-carbonitrile
CID 116943715
1-[amino-(4-methoxyphenyl)methyl]cyclobutane-1-carbonitrile
CID 116943647
1-[amino-(2,5-difluorophenyl)methyl]cyclopropane-1-carbonitrile
CID 116942939
1-[amino(1H-pyrrol-2-yl)methyl]cyclobutane-1-carbonitrile
CID 116943698
1-[amino-(3-chloro-4-ethoxyphenyl)methyl]cyclobutane-1-carbonitrile
CID 116943692
1-[(4-fluorophenyl)-hydroxymethyl]cyclobutane-1-carbonitrile
CID 79137499
1-[(2,5-difluorophenyl)-hydroxymethyl]cyclobutane-1-carbonitrile
CID 79132656
1-[amino-(1,2-dimethylbenzimidazol-5-yl)methyl]cyclobutane-1-carbonitrile
CID 116943729
1-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carbonitrile
CID 79136542
2,2-difluoro-1-(3-fluorophenyl)ethanamine
CID 79002278
1-[amino-(2,5-difluoro-4-methoxyphenyl)methyl]cyclobutane-1-carbonitrile
CID 116943739
1-[methylamino-(3-methylphenyl)methyl]cyclobutane-1-carbonitrile
CID 116958707

Frequently Asked Questions

What is the IUPAC name of 1-[amino-(3-fluorophenyl)methyl]cyclobutane-1-carbonitrile?
The IUPAC name of 1-[amino-(3-fluorophenyl)methyl]cyclobutane-1-carbonitrile (CID 116943746) is 1-[amino-(3-fluorophenyl)methyl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[amino-(3-fluorophenyl)methyl]cyclobutane-1-carbonitrile?
The canonical SMILES for 1-[amino-(3-fluorophenyl)methyl]cyclobutane-1-carbonitrile is N#CC1(C(N)c2cccc(F)c2)CCC1.
What is the InChIKey of 1-[amino-(3-fluorophenyl)methyl]cyclobutane-1-carbonitrile?
The InChIKey is XIYHFIRIZWXIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2/c13-10-4-1-3-9(7-10)11(15)12(8-14)5-2-6-12/h1,3-4,7,11H,2,5-6,15H2.
What are the key properties of 1-[amino-(3-fluorophenyl)methyl]cyclobutane-1-carbonitrile?
1-[amino-(3-fluorophenyl)methyl]cyclobutane-1-carbonitrile has a molecular weight of 204.25 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-(3-fluorophenyl)methyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 116943746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).