1-[amino-(2,5-difluoro-4-methoxyphenyl)methyl]cyclobutane-1-carbonitrile

C13H14F2N2O — CID 116943739

IUPAC1-[amino-(2,5-difluoro-4-methoxyphenyl)methyl]cyclobutane-1-carbonitrile
SMILESCOc1cc(F)c(C(N)C2(C#N)CCC2)cc1F
InChIInChI=1S/C13H14F2N2O/c1-18-11-6-9(14)8(5-10(11)15)12(17)13(7-16)3-2-4-13/h5-6,12H,2-4,17H2,1H3
InChIKeyYTVNRCNZARVHBX-UHFFFAOYSA-N
MW252.26 g/mol
LogP2.67
Rot. Bonds3

About 1-[amino-(2,5-difluoro-4-methoxyphenyl)methyl]cyclobutane-1-carbonitrile

1-[amino-(2,5-difluoro-4-methoxyphenyl)methyl]cyclobutane-1-carbonitrile (PubChem CID 116943739) has the molecular formula C13H14F2N2O and a molecular weight of 252.26 g/mol. Its IUPAC name is 1-[amino-(2,5-difluoro-4-methoxyphenyl)methyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[amino-(2,5-difluoro-4-methoxyphenyl)methyl]cyclobutane-1-carbonitrile
PubChem CID116943739
Molecular FormulaC13H14F2N2O
Molecular Weight252.26 g/mol
Exact Mass252.11
IUPAC Name1-[amino-(2,5-difluoro-4-methoxyphenyl)methyl]cyclobutane-1-carbonitrile
SMILESCOc1cc(F)c(C(N)C2(C#N)CCC2)cc1F
InChIInChI=1S/C13H14F2N2O/c1-18-11-6-9(14)8(5-10(11)15)12(17)13(7-16)3-2-4-13/h5-6,12H,2-4,17H2,1H3
InChIKeyYTVNRCNZARVHBX-UHFFFAOYSA-N
XLogP2.67
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,5-difluoro-4-methoxyphenyl)-3-methylbutanenitrile
CID 116964667
2-(2,5-difluoro-4-methoxyphenyl)propanenitrile
CID 83699160
1-[amino-(2,5-difluorophenyl)methyl]cyclopropane-1-carbonitrile
CID 116942939
1-[amino-(4-methoxyphenyl)methyl]cyclobutane-1-carbonitrile
CID 116943647
cyclopropyl-(2,5-difluoro-4-methoxyphenyl)methanamine
CID 130024487
1-(2,5-difluoro-4-methoxyphenyl)cyclobutan-1-amine
CID 117303916
1-[amino-(3-fluorophenyl)methyl]cyclobutane-1-carbonitrile
CID 116943746
[1-(aminomethyl)cyclobutyl]-(3-fluoro-4-methoxyphenyl)methanamine
CID 116943800
1-[amino-(3-chloro-4-ethoxyphenyl)methyl]cyclobutane-1-carbonitrile
CID 116943692
1-[(2,4-dimethoxyphenyl)-hydroxymethyl]cyclohexane-1-carbonitrile
CID 79136305
3-[(3-fluoro-4-methoxyphenyl)-hydroxymethyl]oxane-3-carbonitrile
CID 103715861
(3-fluoro-4-methoxyphenyl)-(1-methoxycyclobutyl)methanamine
CID 116713947

Frequently Asked Questions

What is the IUPAC name of 1-[amino-(2,5-difluoro-4-methoxyphenyl)methyl]cyclobutane-1-carbonitrile?
The IUPAC name of 1-[amino-(2,5-difluoro-4-methoxyphenyl)methyl]cyclobutane-1-carbonitrile (CID 116943739) is 1-[amino-(2,5-difluoro-4-methoxyphenyl)methyl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[amino-(2,5-difluoro-4-methoxyphenyl)methyl]cyclobutane-1-carbonitrile?
The canonical SMILES for 1-[amino-(2,5-difluoro-4-methoxyphenyl)methyl]cyclobutane-1-carbonitrile is COc1cc(F)c(C(N)C2(C#N)CCC2)cc1F.
What is the InChIKey of 1-[amino-(2,5-difluoro-4-methoxyphenyl)methyl]cyclobutane-1-carbonitrile?
The InChIKey is YTVNRCNZARVHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O/c1-18-11-6-9(14)8(5-10(11)15)12(17)13(7-16)3-2-4-13/h5-6,12H,2-4,17H2,1H3.
What are the key properties of 1-[amino-(2,5-difluoro-4-methoxyphenyl)methyl]cyclobutane-1-carbonitrile?
1-[amino-(2,5-difluoro-4-methoxyphenyl)methyl]cyclobutane-1-carbonitrile has a molecular weight of 252.26 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-(2,5-difluoro-4-methoxyphenyl)methyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 116943739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).