2-chloro-5-methyl-4-N-propyl-4-N-(2,2,2-trifluoroethyl)benzene-1,4-diamine

C12H16ClF3N2 — CID 113334280

IUPAC2-chloro-5-methyl-4-N-propyl-4-N-(2,2,2-trifluoroethyl)benzene-1,4-diamine
SMILESCCCN(CC(F)(F)F)c1cc(Cl)c(N)cc1C
InChIInChI=1S/C12H16ClF3N2/c1-3-4-18(7-12(14,15)16)11-6-9(13)10(17)5-8(11)2/h5-6H,3-4,7,17H2,1-2H3
InChIKeySIVQUQWPWZGNFE-UHFFFAOYSA-N
MW280.72 g/mol
LogP4.01
Rot. Bonds4

About 2-chloro-5-methyl-4-N-propyl-4-N-(2,2,2-trifluoroethyl)benzene-1,4-diamine

2-chloro-5-methyl-4-N-propyl-4-N-(2,2,2-trifluoroethyl)benzene-1,4-diamine (PubChem CID 113334280) has the molecular formula C12H16ClF3N2 and a molecular weight of 280.72 g/mol. Its IUPAC name is 2-chloro-5-methyl-4-N-propyl-4-N-(2,2,2-trifluoroethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-5-methyl-4-N-propyl-4-N-(2,2,2-trifluoroethyl)benzene-1,4-diamine
PubChem CID113334280
Molecular FormulaC12H16ClF3N2
Molecular Weight280.72 g/mol
Exact Mass280.10
IUPAC Name2-chloro-5-methyl-4-N-propyl-4-N-(2,2,2-trifluoroethyl)benzene-1,4-diamine
SMILESCCCN(CC(F)(F)F)c1cc(Cl)c(N)cc1C
InChIInChI=1S/C12H16ClF3N2/c1-3-4-18(7-12(14,15)16)11-6-9(13)10(17)5-8(11)2/h5-6H,3-4,7,17H2,1-2H3
InChIKeySIVQUQWPWZGNFE-UHFFFAOYSA-N
XLogP4.01
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.72
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-chloro-5-methyl-4-N-propyl-4-N-(2,2,2-trifluoroethyl)benzene-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methyl-4-N-propyl-4-N-(2,2,2-trifluoroethyl)benzene-1,4-diamine?
The IUPAC name of 2-chloro-5-methyl-4-N-propyl-4-N-(2,2,2-trifluoroethyl)benzene-1,4-diamine (CID 113334280) is 2-chloro-5-methyl-4-N-propyl-4-N-(2,2,2-trifluoroethyl)benzene-1,4-diamine.
What is the SMILES notation for 2-chloro-5-methyl-4-N-propyl-4-N-(2,2,2-trifluoroethyl)benzene-1,4-diamine?
The canonical SMILES for 2-chloro-5-methyl-4-N-propyl-4-N-(2,2,2-trifluoroethyl)benzene-1,4-diamine is CCCN(CC(F)(F)F)c1cc(Cl)c(N)cc1C.
What is the InChIKey of 2-chloro-5-methyl-4-N-propyl-4-N-(2,2,2-trifluoroethyl)benzene-1,4-diamine?
The InChIKey is SIVQUQWPWZGNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF3N2/c1-3-4-18(7-12(14,15)16)11-6-9(13)10(17)5-8(11)2/h5-6H,3-4,7,17H2,1-2H3.
What are the key properties of 2-chloro-5-methyl-4-N-propyl-4-N-(2,2,2-trifluoroethyl)benzene-1,4-diamine?
2-chloro-5-methyl-4-N-propyl-4-N-(2,2,2-trifluoroethyl)benzene-1,4-diamine has a molecular weight of 280.72 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methyl-4-N-propyl-4-N-(2,2,2-trifluoroethyl)benzene-1,4-diamine is sourced from PubChem (CID 113334280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).