3-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)benzene-1,3-diamine

C10H14F3N3 — CID 142477923

IUPAC3-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)benzene-1,3-diamine
SMILESCNCCNc1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C10H14F3N3/c1-15-2-3-16-9-5-7(10(11,12)13)4-8(14)6-9/h4-6,15-16H,2-3,14H2,1H3
InChIKeyLVAVFFANMJQHPD-UHFFFAOYSA-N
MW233.24 g/mol
LogP1.92
Rot. Bonds4

About 3-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)benzene-1,3-diamine

3-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)benzene-1,3-diamine (PubChem CID 142477923) has the molecular formula C10H14F3N3 and a molecular weight of 233.24 g/mol. Its IUPAC name is 3-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)benzene-1,3-diamine
PubChem CID142477923
Molecular FormulaC10H14F3N3
Molecular Weight233.24 g/mol
Exact Mass233.11
IUPAC Name3-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)benzene-1,3-diamine
SMILESCNCCNc1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C10H14F3N3/c1-15-2-3-16-9-5-7(10(11,12)13)4-8(14)6-9/h4-6,15-16H,2-3,14H2,1H3
InChIKeyLVAVFFANMJQHPD-UHFFFAOYSA-N
XLogP1.92
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.24
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)benzene-1,3-diamine?
The IUPAC name of 3-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)benzene-1,3-diamine (CID 142477923) is 3-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)benzene-1,3-diamine?
The canonical SMILES for 3-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)benzene-1,3-diamine is CNCCNc1cc(N)cc(C(F)(F)F)c1.
What is the InChIKey of 3-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)benzene-1,3-diamine?
The InChIKey is LVAVFFANMJQHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3/c1-15-2-3-16-9-5-7(10(11,12)13)4-8(14)6-9/h4-6,15-16H,2-3,14H2,1H3.
What are the key properties of 3-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)benzene-1,3-diamine?
3-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)benzene-1,3-diamine has a molecular weight of 233.24 g/mol, XLogP of 1.92, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)benzene-1,3-diamine is sourced from PubChem (CID 142477923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).