2-chloro-4-(4,4,4-trifluorobutylamino)benzonitrile

C11H10ClF3N2 — CID 79040119

IUPAC2-chloro-4-(4,4,4-trifluorobutylamino)benzonitrile
SMILESN#Cc1ccc(NCCCC(F)(F)F)cc1Cl
InChIInChI=1S/C11H10ClF3N2/c12-10-6-9(3-2-8(10)7-16)17-5-1-4-11(13,14)15/h2-3,6,17H,1,4-5H2
InChIKeyBSUHCIJQQYRSAH-UHFFFAOYSA-N
MW262.66 g/mol
LogP3.97
Rot. Bonds4

About 2-chloro-4-(4,4,4-trifluorobutylamino)benzonitrile

2-chloro-4-(4,4,4-trifluorobutylamino)benzonitrile (PubChem CID 79040119) has the molecular formula C11H10ClF3N2 and a molecular weight of 262.66 g/mol. Its IUPAC name is 2-chloro-4-(4,4,4-trifluorobutylamino)benzonitrile.

Molecular Properties

Compound Name2-chloro-4-(4,4,4-trifluorobutylamino)benzonitrile
PubChem CID79040119
Molecular FormulaC11H10ClF3N2
Molecular Weight262.66 g/mol
Exact Mass262.05
IUPAC Name2-chloro-4-(4,4,4-trifluorobutylamino)benzonitrile
SMILESN#Cc1ccc(NCCCC(F)(F)F)cc1Cl
InChIInChI=1S/C11H10ClF3N2/c12-10-6-9(3-2-8(10)7-16)17-5-1-4-11(13,14)15/h2-3,6,17H,1,4-5H2
InChIKeyBSUHCIJQQYRSAH-UHFFFAOYSA-N
XLogP3.97
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.66
LogP ≤ 53.97
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-chloro-4-[(4-cyano-4-methylpentyl)amino]benzonitrile
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4-(3-aminopropylamino)-2-chlorobenzonitrile
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2-nitro-4-(4,4,4-trifluorobutylamino)benzonitrile
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2-chloro-4-(4-methylsulfanylbutylamino)benzonitrile
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2-chloro-4-[3-(cyclopropylamino)propylamino]benzonitrile
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2-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethylamino]benzonitrile
CID 112690472
4-chloro-3-fluoro-N-(4,4,4-trifluorobutyl)aniline
CID 115513611
5-(3-chloro-4-cyanoanilino)-2-methylpentanoic acid
CID 104683258
2-chloro-4-[[(E)-pent-3-enyl]amino]benzonitrile
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2-chloro-4-[2-(2-hydroxyethoxy)ethylamino]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(4,4,4-trifluorobutylamino)benzonitrile?
The IUPAC name of 2-chloro-4-(4,4,4-trifluorobutylamino)benzonitrile (CID 79040119) is 2-chloro-4-(4,4,4-trifluorobutylamino)benzonitrile.
What is the SMILES notation for 2-chloro-4-(4,4,4-trifluorobutylamino)benzonitrile?
The canonical SMILES for 2-chloro-4-(4,4,4-trifluorobutylamino)benzonitrile is N#Cc1ccc(NCCCC(F)(F)F)cc1Cl.
What is the InChIKey of 2-chloro-4-(4,4,4-trifluorobutylamino)benzonitrile?
The InChIKey is BSUHCIJQQYRSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3N2/c12-10-6-9(3-2-8(10)7-16)17-5-1-4-11(13,14)15/h2-3,6,17H,1,4-5H2.
What are the key properties of 2-chloro-4-(4,4,4-trifluorobutylamino)benzonitrile?
2-chloro-4-(4,4,4-trifluorobutylamino)benzonitrile has a molecular weight of 262.66 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(4,4,4-trifluorobutylamino)benzonitrile is sourced from PubChem (CID 79040119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).