5-chloro-1-N,1-N-diethyl-3-methyl-2-(trifluoromethyl)benzene-1,4-diamine

C12H16ClF3N2 — CID 57007019

IUPAC5-chloro-1-N,1-N-diethyl-3-methyl-2-(trifluoromethyl)benzene-1,4-diamine
SMILESCCN(CC)c1cc(Cl)c(N)c(C)c1C(F)(F)F
InChIInChI=1S/C12H16ClF3N2/c1-4-18(5-2)9-6-8(13)11(17)7(3)10(9)12(14,15)16/h6H,4-5,17H2,1-3H3
InChIKeyQAMCADGEZRQRTP-UHFFFAOYSA-N
MW280.72 g/mol
LogP4.10
Rot. Bonds3

About 5-chloro-1-N,1-N-diethyl-3-methyl-2-(trifluoromethyl)benzene-1,4-diamine

5-chloro-1-N,1-N-diethyl-3-methyl-2-(trifluoromethyl)benzene-1,4-diamine (PubChem CID 57007019) has the molecular formula C12H16ClF3N2 and a molecular weight of 280.72 g/mol. Its IUPAC name is 5-chloro-1-N,1-N-diethyl-3-methyl-2-(trifluoromethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name5-chloro-1-N,1-N-diethyl-3-methyl-2-(trifluoromethyl)benzene-1,4-diamine
PubChem CID57007019
Molecular FormulaC12H16ClF3N2
Molecular Weight280.72 g/mol
Exact Mass280.10
IUPAC Name5-chloro-1-N,1-N-diethyl-3-methyl-2-(trifluoromethyl)benzene-1,4-diamine
SMILESCCN(CC)c1cc(Cl)c(N)c(C)c1C(F)(F)F
InChIInChI=1S/C12H16ClF3N2/c1-4-18(5-2)9-6-8(13)11(17)7(3)10(9)12(14,15)16/h6H,4-5,17H2,1-3H3
InChIKeyQAMCADGEZRQRTP-UHFFFAOYSA-N
XLogP4.10
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.72
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-N,1-N-diethyl-3-methyl-2-(trifluoromethyl)benzene-1,4-diamine?
The IUPAC name of 5-chloro-1-N,1-N-diethyl-3-methyl-2-(trifluoromethyl)benzene-1,4-diamine (CID 57007019) is 5-chloro-1-N,1-N-diethyl-3-methyl-2-(trifluoromethyl)benzene-1,4-diamine.
What is the SMILES notation for 5-chloro-1-N,1-N-diethyl-3-methyl-2-(trifluoromethyl)benzene-1,4-diamine?
The canonical SMILES for 5-chloro-1-N,1-N-diethyl-3-methyl-2-(trifluoromethyl)benzene-1,4-diamine is CCN(CC)c1cc(Cl)c(N)c(C)c1C(F)(F)F.
What is the InChIKey of 5-chloro-1-N,1-N-diethyl-3-methyl-2-(trifluoromethyl)benzene-1,4-diamine?
The InChIKey is QAMCADGEZRQRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF3N2/c1-4-18(5-2)9-6-8(13)11(17)7(3)10(9)12(14,15)16/h6H,4-5,17H2,1-3H3.
What are the key properties of 5-chloro-1-N,1-N-diethyl-3-methyl-2-(trifluoromethyl)benzene-1,4-diamine?
5-chloro-1-N,1-N-diethyl-3-methyl-2-(trifluoromethyl)benzene-1,4-diamine has a molecular weight of 280.72 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-N,1-N-diethyl-3-methyl-2-(trifluoromethyl)benzene-1,4-diamine is sourced from PubChem (CID 57007019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).