2-fluoro-5-(pentan-2-ylamino)benzonitrile

C12H15FN2 — CID 62317133

IUPAC2-fluoro-5-(pentan-2-ylamino)benzonitrile
SMILESCCCC(C)Nc1ccc(F)c(C#N)c1
InChIInChI=1S/C12H15FN2/c1-3-4-9(2)15-11-5-6-12(13)10(7-11)8-14/h5-7,9,15H,3-4H2,1-2H3
InChIKeyQZXHUYJKZBZJBY-UHFFFAOYSA-N
MW206.26 g/mol
LogP3.30
Rot. Bonds4

About 2-fluoro-5-(pentan-2-ylamino)benzonitrile

2-fluoro-5-(pentan-2-ylamino)benzonitrile (PubChem CID 62317133) has the molecular formula C12H15FN2 and a molecular weight of 206.26 g/mol. Its IUPAC name is 2-fluoro-5-(pentan-2-ylamino)benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-(pentan-2-ylamino)benzonitrile
PubChem CID62317133
Molecular FormulaC12H15FN2
Molecular Weight206.26 g/mol
Exact Mass206.12
IUPAC Name2-fluoro-5-(pentan-2-ylamino)benzonitrile
SMILESCCCC(C)Nc1ccc(F)c(C#N)c1
InChIInChI=1S/C12H15FN2/c1-3-4-9(2)15-11-5-6-12(13)10(7-11)8-14/h5-7,9,15H,3-4H2,1-2H3
InChIKeyQZXHUYJKZBZJBY-UHFFFAOYSA-N
XLogP3.30
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-5-(hexan-2-ylamino)benzonitrile
CID 62317512
2-fluoro-5-(undecan-6-ylamino)benzonitrile
CID 63477977
4-(butan-2-ylamino)-2-fluorobenzonitrile
CID 115366955
2-(3-cyano-4-fluoroanilino)hexanoic acid
CID 103247911
5-(ethylamino)-2-fluorobenzonitrile
CID 62316083
2-fluoro-5-(2-methylpropylamino)benzonitrile
CID 62316780
5-[1-(4-chlorophenyl)ethylamino]-2-fluorobenzonitrile
CID 62318191
4-chloro-2-(pentan-2-ylamino)benzonitrile
CID 43681604
4-fluoro-N-pentan-2-ylaniline
CID 15724808
2-fluoro-4-(hex-1-yn-3-ylamino)benzonitrile
CID 106230857
2-fluoro-4-(octan-4-ylamino)benzonitrile
CID 106024605
5-[1-(1-ethylpiperidin-4-yl)ethylamino]-2-fluorobenzonitrile
CID 62316616

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(pentan-2-ylamino)benzonitrile?
The IUPAC name of 2-fluoro-5-(pentan-2-ylamino)benzonitrile (CID 62317133) is 2-fluoro-5-(pentan-2-ylamino)benzonitrile.
What is the SMILES notation for 2-fluoro-5-(pentan-2-ylamino)benzonitrile?
The canonical SMILES for 2-fluoro-5-(pentan-2-ylamino)benzonitrile is CCCC(C)Nc1ccc(F)c(C#N)c1.
What is the InChIKey of 2-fluoro-5-(pentan-2-ylamino)benzonitrile?
The InChIKey is QZXHUYJKZBZJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2/c1-3-4-9(2)15-11-5-6-12(13)10(7-11)8-14/h5-7,9,15H,3-4H2,1-2H3.
What are the key properties of 2-fluoro-5-(pentan-2-ylamino)benzonitrile?
2-fluoro-5-(pentan-2-ylamino)benzonitrile has a molecular weight of 206.26 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(pentan-2-ylamino)benzonitrile is sourced from PubChem (CID 62317133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).