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

C14H12ClF3N2 — CID 66479323

IUPAC3-chloro-2-N-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,2-diamine
SMILESCc1ccc(C(F)(F)F)cc1Nc1c(N)cccc1Cl
InChIInChI=1S/C14H12ClF3N2/c1-8-5-6-9(14(16,17)18)7-12(8)20-13-10(15)3-2-4-11(13)19/h2-7,20H,19H2,1H3
InChIKeyBDAYQBOPDDRDGV-UHFFFAOYSA-N
MW300.71 g/mol
LogP4.99
Rot. Bonds2

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

3-chloro-2-N-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,2-diamine (PubChem CID 66479323) has the molecular formula C14H12ClF3N2 and a molecular weight of 300.71 g/mol. Its IUPAC name is 3-chloro-2-N-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,2-diamine.

Molecular Properties

Compound Name3-chloro-2-N-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,2-diamine
PubChem CID66479323
Molecular FormulaC14H12ClF3N2
Molecular Weight300.71 g/mol
Exact Mass300.06
IUPAC Name3-chloro-2-N-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,2-diamine
SMILESCc1ccc(C(F)(F)F)cc1Nc1c(N)cccc1Cl
InChIInChI=1S/C14H12ClF3N2/c1-8-5-6-9(14(16,17)18)7-12(8)20-13-10(15)3-2-4-11(13)19/h2-7,20H,19H2,1H3
InChIKeyBDAYQBOPDDRDGV-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-1-N-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 104834692
1-N-(2-chloro-6-methylphenyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 66253362
4-chloro-2-N-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 115469106
6-chloro-N-[2-methyl-5-(trifluoromethyl)phenyl]pyridin-2-amine
CID 66477569
3-chloro-2-N-[3-chloro-5-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 116698695
5-bromo-4-N-[2-methyl-5-(trifluoromethyl)phenyl]pyridine-3,4-diamine
CID 103518284
3-N-(2-chloro-6-methylphenyl)-4-methylbenzene-1,3-diamine
CID 66253174
4-iodo-1-N-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 66480127
3-chloro-2-N-(2-chlorophenyl)benzene-1,2-diamine
CID 29067270
5-bromo-2-N-[2-methyl-5-(trifluoromethyl)phenyl]pyridine-2,3-diamine
CID 66481516
3-chloro-2-N-(2-chloro-4-fluorophenyl)benzene-1,2-diamine
CID 29080237
1-N-(2,3-dichlorophenyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 29067483

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-N-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,2-diamine?
The IUPAC name of 3-chloro-2-N-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,2-diamine (CID 66479323) is 3-chloro-2-N-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,2-diamine.
What is the SMILES notation for 3-chloro-2-N-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,2-diamine?
The canonical SMILES for 3-chloro-2-N-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,2-diamine is Cc1ccc(C(F)(F)F)cc1Nc1c(N)cccc1Cl.
What is the InChIKey of 3-chloro-2-N-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,2-diamine?
The InChIKey is BDAYQBOPDDRDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N2/c1-8-5-6-9(14(16,17)18)7-12(8)20-13-10(15)3-2-4-11(13)19/h2-7,20H,19H2,1H3.
What are the key properties of 3-chloro-2-N-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,2-diamine?
3-chloro-2-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-2-N-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,2-diamine is sourced from PubChem (CID 66479323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).