4-amino-5-chloro-2-(trifluoromethyl)benzonitrile

C8H4ClF3N2 — CID 16756856

IUPAC4-amino-5-chloro-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(Cl)c(N)cc1C(F)(F)F
InChIInChI=1S/C8H4ClF3N2/c9-6-1-4(3-13)5(2-7(6)14)8(10,11)12/h1-2H,14H2
InChIKeyIPRWLSPAJFJPBP-UHFFFAOYSA-N
MW220.58 g/mol
LogP2.81
Rot. Bonds

About 4-amino-5-chloro-2-(trifluoromethyl)benzonitrile

4-amino-5-chloro-2-(trifluoromethyl)benzonitrile (PubChem CID 16756856) has the molecular formula C8H4ClF3N2 and a molecular weight of 220.58 g/mol. Its IUPAC name is 4-amino-5-chloro-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-amino-5-chloro-2-(trifluoromethyl)benzonitrile
PubChem CID16756856
Molecular FormulaC8H4ClF3N2
Molecular Weight220.58 g/mol
Exact Mass220.00
IUPAC Name4-amino-5-chloro-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(Cl)c(N)cc1C(F)(F)F
InChIInChI=1S/C8H4ClF3N2/c9-6-1-4(3-13)5(2-7(6)14)8(10,11)12/h1-2H,14H2
InChIKeyIPRWLSPAJFJPBP-UHFFFAOYSA-N
XLogP2.81
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.58
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4,5-bis(trifluoromethyl)aniline
CID 118812765
5-chloro-4-methoxy-2-(trifluoromethyl)benzonitrile
CID 117343806
5-(aminomethyl)-4-chloro-2-(trifluoromethyl)benzonitrile
CID 171015389
5-chloro-2-fluoro-4-(trifluoromethyl)benzonitrile
CID 130779292
2-amino-5-fluoro-4-(trifluoromethyl)benzonitrile
CID 59320654
5-acetyl-4-amino-2-(trifluoromethyl)benzonitrile
CID 171025887
2,5-diamino-4-chlorobenzonitrile
CID 171016548
4-amino-2-bromo-5-chlorobenzonitrile
CID 166522473
4-chloro-5-propan-2-yl-2-(trifluoromethyl)benzonitrile
CID 166584222
2-chloro-4-(difluoromethyl)-5-(trifluoromethyl)aniline
CID 118993786
2-chloro-4-(chloromethyl)-5-(trifluoromethyl)aniline
CID 131011851
5-bromo-2-chloro-4-(trifluoromethyl)aniline
CID 121227632

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-amino-5-chloro-2-(trifluoromethyl)benzonitrile (CID 16756856) is 4-amino-5-chloro-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-amino-5-chloro-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-amino-5-chloro-2-(trifluoromethyl)benzonitrile is N#Cc1cc(Cl)c(N)cc1C(F)(F)F.
What is the InChIKey of 4-amino-5-chloro-2-(trifluoromethyl)benzonitrile?
The InChIKey is IPRWLSPAJFJPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF3N2/c9-6-1-4(3-13)5(2-7(6)14)8(10,11)12/h1-2H,14H2.
What are the key properties of 4-amino-5-chloro-2-(trifluoromethyl)benzonitrile?
4-amino-5-chloro-2-(trifluoromethyl)benzonitrile has a molecular weight of 220.58 g/mol, XLogP of 2.81, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-chloro-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 16756856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).