3-N-methyl-3-N-[4-(trifluoromethyl)phenyl]benzene-1,3-diamine

C14H13F3N2 — CID 117028883

IUPAC3-N-methyl-3-N-[4-(trifluoromethyl)phenyl]benzene-1,3-diamine
SMILESCN(c1ccc(C(F)(F)F)cc1)c1cccc(N)c1
InChIInChI=1S/C14H13F3N2/c1-19(13-4-2-3-11(18)9-13)12-7-5-10(6-8-12)14(15,16)17/h2-9H,18H2,1H3
InChIKeyOPTXWEIFGFWBFM-UHFFFAOYSA-N
MW266.27 g/mol
LogP4.06
Rot. Bonds2

About 3-N-methyl-3-N-[4-(trifluoromethyl)phenyl]benzene-1,3-diamine

3-N-methyl-3-N-[4-(trifluoromethyl)phenyl]benzene-1,3-diamine (PubChem CID 117028883) has the molecular formula C14H13F3N2 and a molecular weight of 266.27 g/mol. Its IUPAC name is 3-N-methyl-3-N-[4-(trifluoromethyl)phenyl]benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-methyl-3-N-[4-(trifluoromethyl)phenyl]benzene-1,3-diamine
PubChem CID117028883
Molecular FormulaC14H13F3N2
Molecular Weight266.27 g/mol
Exact Mass266.10
IUPAC Name3-N-methyl-3-N-[4-(trifluoromethyl)phenyl]benzene-1,3-diamine
SMILESCN(c1ccc(C(F)(F)F)cc1)c1cccc(N)c1
InChIInChI=1S/C14H13F3N2/c1-19(13-4-2-3-11(18)9-13)12-7-5-10(6-8-12)14(15,16)17/h2-9H,18H2,1H3
InChIKeyOPTXWEIFGFWBFM-UHFFFAOYSA-N
XLogP4.06
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 54.06
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 3-N-methyl-3-N-[4-(trifluoromethyl)phenyl]benzene-1,3-diamine?
The IUPAC name of 3-N-methyl-3-N-[4-(trifluoromethyl)phenyl]benzene-1,3-diamine (CID 117028883) is 3-N-methyl-3-N-[4-(trifluoromethyl)phenyl]benzene-1,3-diamine.
What is the SMILES notation for 3-N-methyl-3-N-[4-(trifluoromethyl)phenyl]benzene-1,3-diamine?
The canonical SMILES for 3-N-methyl-3-N-[4-(trifluoromethyl)phenyl]benzene-1,3-diamine is CN(c1ccc(C(F)(F)F)cc1)c1cccc(N)c1.
What is the InChIKey of 3-N-methyl-3-N-[4-(trifluoromethyl)phenyl]benzene-1,3-diamine?
The InChIKey is OPTXWEIFGFWBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2/c1-19(13-4-2-3-11(18)9-13)12-7-5-10(6-8-12)14(15,16)17/h2-9H,18H2,1H3.
What are the key properties of 3-N-methyl-3-N-[4-(trifluoromethyl)phenyl]benzene-1,3-diamine?
3-N-methyl-3-N-[4-(trifluoromethyl)phenyl]benzene-1,3-diamine has a molecular weight of 266.27 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-methyl-3-N-[4-(trifluoromethyl)phenyl]benzene-1,3-diamine is sourced from PubChem (CID 117028883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).