4-[azetidin-3-yl(methyl)amino]-3-fluorobenzonitrile

C11H12FN3 — CID 66182913

IUPAC4-[azetidin-3-yl(methyl)amino]-3-fluorobenzonitrile
SMILESCN(c1ccc(C#N)cc1F)C1CNC1
InChIInChI=1S/C11H12FN3/c1-15(9-6-14-7-9)11-3-2-8(5-13)4-10(11)12/h2-4,9,14H,6-7H2,1H3
InChIKeyMLJCOPRMVPZJIB-UHFFFAOYSA-N
MW205.24 g/mol
LogP1.11
Rot. Bonds2

About 4-[azetidin-3-yl(methyl)amino]-3-fluorobenzonitrile

4-[azetidin-3-yl(methyl)amino]-3-fluorobenzonitrile (PubChem CID 66182913) has the molecular formula C11H12FN3 and a molecular weight of 205.24 g/mol. Its IUPAC name is 4-[azetidin-3-yl(methyl)amino]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[azetidin-3-yl(methyl)amino]-3-fluorobenzonitrile
PubChem CID66182913
Molecular FormulaC11H12FN3
Molecular Weight205.24 g/mol
Exact Mass205.10
IUPAC Name4-[azetidin-3-yl(methyl)amino]-3-fluorobenzonitrile
SMILESCN(c1ccc(C#N)cc1F)C1CNC1
InChIInChI=1S/C11H12FN3/c1-15(9-6-14-7-9)11-3-2-8(5-13)4-10(11)12/h2-4,9,14H,6-7H2,1H3
InChIKeyMLJCOPRMVPZJIB-UHFFFAOYSA-N
XLogP1.11
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.24
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-[methyl(piperidin-4-ylmethyl)amino]benzonitrile
CID 79719509
4-[cyclopropyl(methyl)amino]-3-methylbenzonitrile
CID 60928920
2-[azetidin-3-yl(methyl)amino]-5-nitrobenzonitrile
CID 66183972
3-fluoro-4-[methyl(2-methylsulfanylethyl)amino]benzonitrile
CID 112698470
N-(3,4-difluorophenyl)-N-methylazetidin-3-amine
CID 117040558
4-[cyclopropyl(cyclopropylmethyl)amino]-3-fluorobenzonitrile
CID 64520153
3-[methyl(pyrrolidin-3-yl)amino]-4-nitrobenzonitrile
CID 113444462
4-[cyclobutyl(3-hydroxypropyl)amino]-3-fluorobenzonitrile
CID 102846700
3-fluoro-4-[2-hydroxypropyl(methyl)amino]benzonitrile
CID 62332966
4-[1-cyclopropylethyl(2-methoxyethyl)amino]-3-fluorobenzonitrile
CID 55002927
3-fluoro-4-[methyl(oxolan-2-ylmethyl)amino]benzonitrile
CID 61435760
5-chloro-2-[methyl(piperidin-3-yl)amino]benzonitrile
CID 55249514

Frequently Asked Questions

What is the IUPAC name of 4-[azetidin-3-yl(methyl)amino]-3-fluorobenzonitrile?
The IUPAC name of 4-[azetidin-3-yl(methyl)amino]-3-fluorobenzonitrile (CID 66182913) is 4-[azetidin-3-yl(methyl)amino]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[azetidin-3-yl(methyl)amino]-3-fluorobenzonitrile?
The canonical SMILES for 4-[azetidin-3-yl(methyl)amino]-3-fluorobenzonitrile is CN(c1ccc(C#N)cc1F)C1CNC1.
What is the InChIKey of 4-[azetidin-3-yl(methyl)amino]-3-fluorobenzonitrile?
The InChIKey is MLJCOPRMVPZJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3/c1-15(9-6-14-7-9)11-3-2-8(5-13)4-10(11)12/h2-4,9,14H,6-7H2,1H3.
What are the key properties of 4-[azetidin-3-yl(methyl)amino]-3-fluorobenzonitrile?
4-[azetidin-3-yl(methyl)amino]-3-fluorobenzonitrile has a molecular weight of 205.24 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[azetidin-3-yl(methyl)amino]-3-fluorobenzonitrile is sourced from PubChem (CID 66182913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).