3-chloro-1-N-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,2-diamine

C14H12ClF3N2 — CID 104834692

IUPAC3-chloro-1-N-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,2-diamine
SMILESCc1ccc(C(F)(F)F)cc1Nc1cccc(Cl)c1N
InChIInChI=1S/C14H12ClF3N2/c1-8-5-6-9(14(16,17)18)7-12(8)20-11-4-2-3-10(15)13(11)19/h2-7,20H,19H2,1H3
InChIKeyJTWUXPQFSLZASS-UHFFFAOYSA-N
MW300.71 g/mol
LogP4.99
Rot. Bonds2

About 3-chloro-1-N-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,2-diamine

3-chloro-1-N-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,2-diamine (PubChem CID 104834692) has the molecular formula C14H12ClF3N2 and a molecular weight of 300.71 g/mol. Its IUPAC name is 3-chloro-1-N-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,2-diamine.

Molecular Properties

Compound Name3-chloro-1-N-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,2-diamine
PubChem CID104834692
Molecular FormulaC14H12ClF3N2
Molecular Weight300.71 g/mol
Exact Mass300.06
IUPAC Name3-chloro-1-N-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,2-diamine
SMILESCc1ccc(C(F)(F)F)cc1Nc1cccc(Cl)c1N
InChIInChI=1S/C14H12ClF3N2/c1-8-5-6-9(14(16,17)18)7-12(8)20-11-4-2-3-10(15)13(11)19/h2-7,20H,19H2,1H3
InChIKeyJTWUXPQFSLZASS-UHFFFAOYSA-N
XLogP4.99
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.71
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-N-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 66479323
4-chloro-2-N-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 115469106
3-chloro-1-N-(2,3-dimethylphenyl)benzene-1,2-diamine
CID 104834056
6-chloro-N-[2-methyl-5-(trifluoromethyl)phenyl]pyridin-2-amine
CID 66477569
3-chloro-1-N-(3-fluoro-4-methylphenyl)benzene-1,2-diamine
CID 113458519
1-N-(2,3-dichlorophenyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 29067483
1-N-(2-chloro-6-methylphenyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 66253362
4-iodo-1-N-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 66480127
4-amino-3-[2-methyl-5-(trifluoromethyl)anilino]benzonitrile
CID 104712103
3-chloro-1-N-(2,4,5-trifluorophenyl)benzene-1,2-diamine
CID 104834471
4-N-(5-chloro-2-methylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22547329
5-bromo-2-N-[2-methyl-5-(trifluoromethyl)phenyl]pyridine-2,3-diamine
CID 66481516

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-N-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,2-diamine?
The IUPAC name of 3-chloro-1-N-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,2-diamine (CID 104834692) is 3-chloro-1-N-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,2-diamine.
What is the SMILES notation for 3-chloro-1-N-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,2-diamine?
The canonical SMILES for 3-chloro-1-N-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,2-diamine is Cc1ccc(C(F)(F)F)cc1Nc1cccc(Cl)c1N.
What is the InChIKey of 3-chloro-1-N-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,2-diamine?
The InChIKey is JTWUXPQFSLZASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N2/c1-8-5-6-9(14(16,17)18)7-12(8)20-11-4-2-3-10(15)13(11)19/h2-7,20H,19H2,1H3.
What are the key properties of 3-chloro-1-N-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,2-diamine?
3-chloro-1-N-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,2-diamine has a molecular weight of 300.71 g/mol, XLogP of 4.99, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-N-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,2-diamine is sourced from PubChem (CID 104834692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).