2-chloro-5-[[propyl(2,2,2-trifluoroethyl)amino]methyl]aniline

C12H16ClF3N2 — CID 55006318

IUPAC2-chloro-5-[[propyl(2,2,2-trifluoroethyl)amino]methyl]aniline
SMILESCCCN(Cc1ccc(Cl)c(N)c1)CC(F)(F)F
InChIInChI=1S/C12H16ClF3N2/c1-2-5-18(8-12(14,15)16)7-9-3-4-10(13)11(17)6-9/h3-4,6H,2,5,7-8,17H2,1H3
InChIKeyDOBGXTMYMSOLSW-UHFFFAOYSA-N
MW280.72 g/mol
LogP3.70
Rot. Bonds5

About 2-chloro-5-[[propyl(2,2,2-trifluoroethyl)amino]methyl]aniline

2-chloro-5-[[propyl(2,2,2-trifluoroethyl)amino]methyl]aniline (PubChem CID 55006318) has the molecular formula C12H16ClF3N2 and a molecular weight of 280.72 g/mol. Its IUPAC name is 2-chloro-5-[[propyl(2,2,2-trifluoroethyl)amino]methyl]aniline.

Molecular Properties

Compound Name2-chloro-5-[[propyl(2,2,2-trifluoroethyl)amino]methyl]aniline
PubChem CID55006318
Molecular FormulaC12H16ClF3N2
Molecular Weight280.72 g/mol
Exact Mass280.10
IUPAC Name2-chloro-5-[[propyl(2,2,2-trifluoroethyl)amino]methyl]aniline
SMILESCCCN(Cc1ccc(Cl)c(N)c1)CC(F)(F)F
InChIInChI=1S/C12H16ClF3N2/c1-2-5-18(8-12(14,15)16)7-9-3-4-10(13)11(17)6-9/h3-4,6H,2,5,7-8,17H2,1H3
InChIKeyDOBGXTMYMSOLSW-UHFFFAOYSA-N
XLogP3.70
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.72
LogP ≤ 53.70
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-methyl-4-[[propyl(2,2,2-trifluoroethyl)amino]methyl]aniline
CID 55009209
4-[[propyl(2,2,2-trifluoroethyl)amino]methyl]pyridin-2-amine
CID 55075177
2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]aniline
CID 43459900
4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-2-methylaniline
CID 55008961
2-chloro-5-[[2-ethoxyethyl(ethyl)amino]methyl]aniline
CID 63697878
2,6-dichloro-4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]aniline
CID 82832762
N-[[4-(aminomethyl)-2-methylphenyl]methyl]-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 114478730
2-chloro-5-[[cyclopropylmethyl(ethyl)amino]methyl]aniline
CID 63956947
2-fluoro-3-[[propyl(2,2,2-trifluoroethyl)amino]methyl]aniline
CID 107347369
N-[[5-(aminomethyl)-2-methoxyphenyl]methyl]-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 62019836
5-[[butyl(cyclopropyl)amino]methyl]-2-chloroaniline
CID 61440983
2-chloro-5-[[ethyl(propan-2-yl)amino]methyl]aniline
CID 43265322

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[propyl(2,2,2-trifluoroethyl)amino]methyl]aniline?
The IUPAC name of 2-chloro-5-[[propyl(2,2,2-trifluoroethyl)amino]methyl]aniline (CID 55006318) is 2-chloro-5-[[propyl(2,2,2-trifluoroethyl)amino]methyl]aniline.
What is the SMILES notation for 2-chloro-5-[[propyl(2,2,2-trifluoroethyl)amino]methyl]aniline?
The canonical SMILES for 2-chloro-5-[[propyl(2,2,2-trifluoroethyl)amino]methyl]aniline is CCCN(Cc1ccc(Cl)c(N)c1)CC(F)(F)F.
What is the InChIKey of 2-chloro-5-[[propyl(2,2,2-trifluoroethyl)amino]methyl]aniline?
The InChIKey is DOBGXTMYMSOLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF3N2/c1-2-5-18(8-12(14,15)16)7-9-3-4-10(13)11(17)6-9/h3-4,6H,2,5,7-8,17H2,1H3.
What are the key properties of 2-chloro-5-[[propyl(2,2,2-trifluoroethyl)amino]methyl]aniline?
2-chloro-5-[[propyl(2,2,2-trifluoroethyl)amino]methyl]aniline has a molecular weight of 280.72 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[propyl(2,2,2-trifluoroethyl)amino]methyl]aniline is sourced from PubChem (CID 55006318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).