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

C9H6ClF3N2 — CID 171015389

IUPAC5-(aminomethyl)-4-chloro-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(CN)c(Cl)cc1C(F)(F)F
InChIInChI=1S/C9H6ClF3N2/c10-8-2-7(9(11,12)13)5(3-14)1-6(8)4-15/h1-2H,4,15H2
InChIKeyQDUUGUAKKKASAA-UHFFFAOYSA-N
MW234.61 g/mol
LogP2.69
Rot. Bonds1

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

5-(aminomethyl)-4-chloro-2-(trifluoromethyl)benzonitrile (PubChem CID 171015389) has the molecular formula C9H6ClF3N2 and a molecular weight of 234.61 g/mol. Its IUPAC name is 5-(aminomethyl)-4-chloro-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name5-(aminomethyl)-4-chloro-2-(trifluoromethyl)benzonitrile
PubChem CID171015389
Molecular FormulaC9H6ClF3N2
Molecular Weight234.61 g/mol
Exact Mass234.02
IUPAC Name5-(aminomethyl)-4-chloro-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(CN)c(Cl)cc1C(F)(F)F
InChIInChI=1S/C9H6ClF3N2/c10-8-2-7(9(11,12)13)5(3-14)1-6(8)4-15/h1-2H,4,15H2
InChIKeyQDUUGUAKKKASAA-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

5-(aminomethyl)-2,4-dichlorobenzonitrile
CID 171012671
[2,4-dichloro-5-(trifluoromethyl)phenyl]methanamine
CID 171014545
4-amino-5-chloro-2-(trifluoromethyl)benzonitrile
CID 16756856
4-(aminomethyl)-2-iodo-5-(trifluoromethyl)benzonitrile
CID 171019220
4-chloro-5-propan-2-yl-2-(trifluoromethyl)benzonitrile
CID 166584222
4-(hydroxymethyl)-2,5-bis(trifluoromethyl)benzonitrile
CID 118997715
4-(bromomethyl)-2,5-bis(trifluoromethyl)benzonitrile
CID 134618135
4-(cyanomethyl)-2,5-bis(trifluoromethyl)benzonitrile
CID 162523439
[2-chloro-4-methoxy-5-(trifluoromethyl)phenyl]methanamine
CID 171020934
4-(aminomethyl)-3-chloro-5-(trifluoromethyl)benzonitrile
CID 171015306
5-chloro-4-methoxy-2-(trifluoromethyl)benzonitrile
CID 117343806
3-(aminomethyl)-4-iodo-5-(trifluoromethyl)benzonitrile
CID 171019295

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-4-chloro-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 5-(aminomethyl)-4-chloro-2-(trifluoromethyl)benzonitrile (CID 171015389) is 5-(aminomethyl)-4-chloro-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 5-(aminomethyl)-4-chloro-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 5-(aminomethyl)-4-chloro-2-(trifluoromethyl)benzonitrile is N#Cc1cc(CN)c(Cl)cc1C(F)(F)F.
What is the InChIKey of 5-(aminomethyl)-4-chloro-2-(trifluoromethyl)benzonitrile?
The InChIKey is QDUUGUAKKKASAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3N2/c10-8-2-7(9(11,12)13)5(3-14)1-6(8)4-15/h1-2H,4,15H2.
What are the key properties of 5-(aminomethyl)-4-chloro-2-(trifluoromethyl)benzonitrile?
5-(aminomethyl)-4-chloro-2-(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 5-(aminomethyl)-4-chloro-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171015389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).