4-(aminomethyl)-3-chloro-5-(trifluoromethyl)benzonitrile

C9H6ClF3N2 — CID 171015306

IUPAC4-(aminomethyl)-3-chloro-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(Cl)c(CN)c(C(F)(F)F)c1
InChIInChI=1S/C9H6ClF3N2/c10-8-2-5(3-14)1-7(6(8)4-15)9(11,12)13/h1-2H,4,15H2
InChIKeyQJZQACAQTCKJPE-UHFFFAOYSA-N
MW234.61 g/mol
LogP2.69
Rot. Bonds1

About 4-(aminomethyl)-3-chloro-5-(trifluoromethyl)benzonitrile

4-(aminomethyl)-3-chloro-5-(trifluoromethyl)benzonitrile (PubChem CID 171015306) has the molecular formula C9H6ClF3N2 and a molecular weight of 234.61 g/mol. Its IUPAC name is 4-(aminomethyl)-3-chloro-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(aminomethyl)-3-chloro-5-(trifluoromethyl)benzonitrile
PubChem CID171015306
Molecular FormulaC9H6ClF3N2
Molecular Weight234.61 g/mol
Exact Mass234.02
IUPAC Name4-(aminomethyl)-3-chloro-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(Cl)c(CN)c(C(F)(F)F)c1
InChIInChI=1S/C9H6ClF3N2/c10-8-2-5(3-14)1-7(6(8)4-15)9(11,12)13/h1-2H,4,15H2
InChIKeyQJZQACAQTCKJPE-UHFFFAOYSA-N
XLogP2.69
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.61
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,4-dichloro-5-(trifluoromethyl)benzonitrile
CID 71384965
[2-chloro-4-fluoro-6-(trifluoromethyl)phenyl]methanamine
CID 171016039
3-(aminomethyl)-4-iodo-5-(trifluoromethyl)benzonitrile
CID 171019295
ethyl 2-[2-(aminomethyl)-5-cyano-3-(trifluoromethyl)phenyl]acetate
CID 134655045
[2-chloro-4-methoxy-6-(trifluoromethyl)phenyl]methanamine
CID 171021002
2-[2-(chloromethyl)-5-cyano-3-(trifluoromethyl)phenyl]acetic acid
CID 134619967
4-acetyl-3-chloro-5-(trifluoromethyl)benzonitrile
CID 171008170
5-(aminomethyl)-4-chloro-2-(trifluoromethyl)benzonitrile
CID 171015389
4-(bromomethyl)-3-iodo-5-(trifluoromethyl)benzonitrile
CID 171020014
5-(aminomethyl)-6-(difluoromethyl)-4-(trifluoromethyl)pyridine-2-carbonitrile
CID 133107147
3-amino-4-fluoro-5-(trifluoromethyl)benzonitrile
CID 130971497
4-(aminomethyl)-2,6-bis(trifluoromethyl)benzonitrile
CID 134623563

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-3-chloro-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(aminomethyl)-3-chloro-5-(trifluoromethyl)benzonitrile (CID 171015306) is 4-(aminomethyl)-3-chloro-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(aminomethyl)-3-chloro-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(aminomethyl)-3-chloro-5-(trifluoromethyl)benzonitrile is N#Cc1cc(Cl)c(CN)c(C(F)(F)F)c1.
What is the InChIKey of 4-(aminomethyl)-3-chloro-5-(trifluoromethyl)benzonitrile?
The InChIKey is QJZQACAQTCKJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3N2/c10-8-2-5(3-14)1-7(6(8)4-15)9(11,12)13/h1-2H,4,15H2.
What are the key properties of 4-(aminomethyl)-3-chloro-5-(trifluoromethyl)benzonitrile?
4-(aminomethyl)-3-chloro-5-(trifluoromethyl)benzonitrile has a molecular weight of 234.61 g/mol, XLogP of 2.69, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-3-chloro-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171015306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).