2-fluoro-5-(undecan-6-ylamino)benzonitrile

C18H27FN2 — CID 63477977

IUPAC2-fluoro-5-(undecan-6-ylamino)benzonitrile
SMILESCCCCCC(CCCCC)Nc1ccc(F)c(C#N)c1
InChIInChI=1S/C18H27FN2/c1-3-5-7-9-16(10-8-6-4-2)21-17-11-12-18(19)15(13-17)14-20/h11-13,16,21H,3-10H2,1-2H3
InChIKeyKIPPIVQXWVXBED-UHFFFAOYSA-N
MW290.43 g/mol
LogP5.64
Rot. Bonds10

About 2-fluoro-5-(undecan-6-ylamino)benzonitrile

2-fluoro-5-(undecan-6-ylamino)benzonitrile (PubChem CID 63477977) has the molecular formula C18H27FN2 and a molecular weight of 290.43 g/mol. Its IUPAC name is 2-fluoro-5-(undecan-6-ylamino)benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-(undecan-6-ylamino)benzonitrile
PubChem CID63477977
Molecular FormulaC18H27FN2
Molecular Weight290.43 g/mol
Exact Mass290.22
IUPAC Name2-fluoro-5-(undecan-6-ylamino)benzonitrile
SMILESCCCCCC(CCCCC)Nc1ccc(F)c(C#N)c1
InChIInChI=1S/C18H27FN2/c1-3-5-7-9-16(10-8-6-4-2)21-17-11-12-18(19)15(13-17)14-20/h11-13,16,21H,3-10H2,1-2H3
InChIKeyKIPPIVQXWVXBED-UHFFFAOYSA-N
XLogP5.64
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.43
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-5-(hexan-2-ylamino)benzonitrile
CID 62317512
2-fluoro-4-(octan-4-ylamino)benzonitrile
CID 106024605
2-fluoro-5-(pentan-2-ylamino)benzonitrile
CID 62317133
2-(3-cyano-4-fluoroanilino)hexanoic acid
CID 103247911
5-(ethylamino)-2-fluorobenzonitrile
CID 62316083
2-amino-4-(octan-4-ylamino)benzonitrile
CID 106022405
3-fluoro-4-methoxy-N-undecan-6-ylaniline
CID 43775903
butyl 2-(3-cyano-4-fluoroanilino)acetate
CID 62316814
2-fluoro-5-(2-methylpropylamino)benzonitrile
CID 62316780
5-[1-(4-chlorophenyl)ethylamino]-2-fluorobenzonitrile
CID 62318191
2-fluoro-5-(octan-2-yloxymethyl)benzonitrile
CID 107882167
4-chloro-2-(octan-4-ylamino)benzonitrile
CID 106024537

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(undecan-6-ylamino)benzonitrile?
The IUPAC name of 2-fluoro-5-(undecan-6-ylamino)benzonitrile (CID 63477977) is 2-fluoro-5-(undecan-6-ylamino)benzonitrile.
What is the SMILES notation for 2-fluoro-5-(undecan-6-ylamino)benzonitrile?
The canonical SMILES for 2-fluoro-5-(undecan-6-ylamino)benzonitrile is CCCCCC(CCCCC)Nc1ccc(F)c(C#N)c1.
What is the InChIKey of 2-fluoro-5-(undecan-6-ylamino)benzonitrile?
The InChIKey is KIPPIVQXWVXBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2/c1-3-5-7-9-16(10-8-6-4-2)21-17-11-12-18(19)15(13-17)14-20/h11-13,16,21H,3-10H2,1-2H3.
What are the key properties of 2-fluoro-5-(undecan-6-ylamino)benzonitrile?
2-fluoro-5-(undecan-6-ylamino)benzonitrile has a molecular weight of 290.43 g/mol, XLogP of 5.64, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(undecan-6-ylamino)benzonitrile is sourced from PubChem (CID 63477977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).