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

C13H17FN2 — CID 62317512

IUPAC2-fluoro-5-(hexan-2-ylamino)benzonitrile
SMILESCCCCC(C)Nc1ccc(F)c(C#N)c1
InChIInChI=1S/C13H17FN2/c1-3-4-5-10(2)16-12-6-7-13(14)11(8-12)9-15/h6-8,10,16H,3-5H2,1-2H3
InChIKeyPKBOSYGBXURZEY-UHFFFAOYSA-N
MW220.29 g/mol
LogP3.69
Rot. Bonds5

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

2-fluoro-5-(hexan-2-ylamino)benzonitrile (PubChem CID 62317512) has the molecular formula C13H17FN2 and a molecular weight of 220.29 g/mol. Its IUPAC name is 2-fluoro-5-(hexan-2-ylamino)benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-(hexan-2-ylamino)benzonitrile
PubChem CID62317512
Molecular FormulaC13H17FN2
Molecular Weight220.29 g/mol
Exact Mass220.14
IUPAC Name2-fluoro-5-(hexan-2-ylamino)benzonitrile
SMILESCCCCC(C)Nc1ccc(F)c(C#N)c1
InChIInChI=1S/C13H17FN2/c1-3-4-5-10(2)16-12-6-7-13(14)11(8-12)9-15/h6-8,10,16H,3-5H2,1-2H3
InChIKeyPKBOSYGBXURZEY-UHFFFAOYSA-N
XLogP3.69
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-5-(pentan-2-ylamino)benzonitrile
CID 62317133
2-fluoro-5-(undecan-6-ylamino)benzonitrile
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2-(3-cyano-4-fluoroanilino)hexanoic acid
CID 103247911
2-fluoro-5-[(hexan-2-ylamino)methyl]benzonitrile
CID 114012120
2-methyl-4-(octan-2-ylamino)benzonitrile
CID 81273026
2-fluoro-4-(octan-4-ylamino)benzonitrile
CID 106024605
2-nitro-5-(octan-2-ylamino)benzonitrile
CID 115500236
4-(butan-2-ylamino)-2-fluorobenzonitrile
CID 115366955
3-chloro-4-fluoro-N-octan-2-ylaniline
CID 43130117
5-(ethylamino)-2-fluorobenzonitrile
CID 62316083
2-fluoro-5-(2-methylpropylamino)benzonitrile
CID 62316780
5-[1-(4-chlorophenyl)ethylamino]-2-fluorobenzonitrile
CID 62318191

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(hexan-2-ylamino)benzonitrile?
The IUPAC name of 2-fluoro-5-(hexan-2-ylamino)benzonitrile (CID 62317512) is 2-fluoro-5-(hexan-2-ylamino)benzonitrile.
What is the SMILES notation for 2-fluoro-5-(hexan-2-ylamino)benzonitrile?
The canonical SMILES for 2-fluoro-5-(hexan-2-ylamino)benzonitrile is CCCCC(C)Nc1ccc(F)c(C#N)c1.
What is the InChIKey of 2-fluoro-5-(hexan-2-ylamino)benzonitrile?
The InChIKey is PKBOSYGBXURZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2/c1-3-4-5-10(2)16-12-6-7-13(14)11(8-12)9-15/h6-8,10,16H,3-5H2,1-2H3.
What are the key properties of 2-fluoro-5-(hexan-2-ylamino)benzonitrile?
2-fluoro-5-(hexan-2-ylamino)benzonitrile has a molecular weight of 220.29 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(hexan-2-ylamino)benzonitrile is sourced from PubChem (CID 62317512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).