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

C14H20ClF3N2 — CID 57072274

IUPAC2-chloro-3-methyl-1-N,1-N-dipropyl-5-(trifluoromethyl)benzene-1,4-diamine
SMILESCCCN(CCC)c1cc(C(F)(F)F)c(N)c(C)c1Cl
InChIInChI=1S/C14H20ClF3N2/c1-4-6-20(7-5-2)11-8-10(14(16,17)18)13(19)9(3)12(11)15/h8H,4-7,19H2,1-3H3
InChIKeyROEWDCDMHMKYBW-UHFFFAOYSA-N
MW308.78 g/mol
LogP4.88
Rot. Bonds5

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

2-chloro-3-methyl-1-N,1-N-dipropyl-5-(trifluoromethyl)benzene-1,4-diamine (PubChem CID 57072274) has the molecular formula C14H20ClF3N2 and a molecular weight of 308.78 g/mol. Its IUPAC name is 2-chloro-3-methyl-1-N,1-N-dipropyl-5-(trifluoromethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-3-methyl-1-N,1-N-dipropyl-5-(trifluoromethyl)benzene-1,4-diamine
PubChem CID57072274
Molecular FormulaC14H20ClF3N2
Molecular Weight308.78 g/mol
Exact Mass308.13
IUPAC Name2-chloro-3-methyl-1-N,1-N-dipropyl-5-(trifluoromethyl)benzene-1,4-diamine
SMILESCCCN(CCC)c1cc(C(F)(F)F)c(N)c(C)c1Cl
InChIInChI=1S/C14H20ClF3N2/c1-4-6-20(7-5-2)11-8-10(14(16,17)18)13(19)9(3)12(11)15/h8H,4-7,19H2,1-3H3
InChIKeyROEWDCDMHMKYBW-UHFFFAOYSA-N
XLogP4.88
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.78
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-chloro-3-methyl-1-N,1-N-dipropyl-5-(trifluoromethyl)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

Related Compounds

5-chloro-1-N,1-N-diethyl-3-methyl-2-(trifluoromethyl)benzene-1,4-diamine
CID 57007019
3-chloro-1-N-[4-(dimethylamino)phenyl]-5-fluoro-2-methylbenzene-1,4-diamine
CID 57144549
5-chloro-N,N,2-trimethyl-4-(trifluoromethyl)aniline
CID 57839356
N'-[2-chloro-5-methyl-3-(trifluoromethyl)phenyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 58366359
1-[2-Chloro-5-methyl-3-(trifluoromethyl)phenyl]-4-methyl-1,4-diazepane
CID 58366487
2-chloro-5-methyl-N-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)aniline
CID 58366886
1-[2-Chloro-5-methyl-3-(trifluoromethyl)phenyl]-4-methylpiperazine
CID 58367044
1-[2-Chloro-5-methyl-3-(trifluoromethyl)phenyl]-4-ethylpiperazine
CID 58367085
N'-[2-chloro-5-methyl-3-(trifluoromethyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine
CID 58367088
N-[2-chloro-5-methyl-3-(trifluoromethyl)phenyl]-N',N'-dimethylethane-1,2-diamine
CID 58367089
1-[2-Chloro-5-methyl-3-(trifluoromethyl)phenyl]-4-(cyclopropylmethyl)piperazine
CID 58563345
N'-[2-chloro-3-(1,1-difluoroethyl)-5-methylphenyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 58563549

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methyl-1-N,1-N-dipropyl-5-(trifluoromethyl)benzene-1,4-diamine?
The IUPAC name of 2-chloro-3-methyl-1-N,1-N-dipropyl-5-(trifluoromethyl)benzene-1,4-diamine (CID 57072274) is 2-chloro-3-methyl-1-N,1-N-dipropyl-5-(trifluoromethyl)benzene-1,4-diamine.
What is the SMILES notation for 2-chloro-3-methyl-1-N,1-N-dipropyl-5-(trifluoromethyl)benzene-1,4-diamine?
The canonical SMILES for 2-chloro-3-methyl-1-N,1-N-dipropyl-5-(trifluoromethyl)benzene-1,4-diamine is CCCN(CCC)c1cc(C(F)(F)F)c(N)c(C)c1Cl.
What is the InChIKey of 2-chloro-3-methyl-1-N,1-N-dipropyl-5-(trifluoromethyl)benzene-1,4-diamine?
The InChIKey is ROEWDCDMHMKYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClF3N2/c1-4-6-20(7-5-2)11-8-10(14(16,17)18)13(19)9(3)12(11)15/h8H,4-7,19H2,1-3H3.
What are the key properties of 2-chloro-3-methyl-1-N,1-N-dipropyl-5-(trifluoromethyl)benzene-1,4-diamine?
2-chloro-3-methyl-1-N,1-N-dipropyl-5-(trifluoromethyl)benzene-1,4-diamine has a molecular weight of 308.78 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methyl-1-N,1-N-dipropyl-5-(trifluoromethyl)benzene-1,4-diamine is sourced from PubChem (CID 57072274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).