4-(2-methoxyethyl)-5-[4-(trifluoromethyl)phenyl]benzene-1,3-diamine

C16H17F3N2O — CID 154381767

IUPAC4-(2-methoxyethyl)-5-[4-(trifluoromethyl)phenyl]benzene-1,3-diamine
SMILESCOCCc1c(N)cc(N)cc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H17F3N2O/c1-22-7-6-13-14(8-12(20)9-15(13)21)10-2-4-11(5-3-10)16(17,18)19/h2-5,8-9H,6-7,20-21H2,1H3
InChIKeyHVQHUOOMQSBZCN-UHFFFAOYSA-N
MW310.32 g/mol
LogP3.73
Rot. Bonds4

About 4-(2-methoxyethyl)-5-[4-(trifluoromethyl)phenyl]benzene-1,3-diamine

4-(2-methoxyethyl)-5-[4-(trifluoromethyl)phenyl]benzene-1,3-diamine (PubChem CID 154381767) has the molecular formula C16H17F3N2O and a molecular weight of 310.32 g/mol. Its IUPAC name is 4-(2-methoxyethyl)-5-[4-(trifluoromethyl)phenyl]benzene-1,3-diamine.

Molecular Properties

Compound Name4-(2-methoxyethyl)-5-[4-(trifluoromethyl)phenyl]benzene-1,3-diamine
PubChem CID154381767
Molecular FormulaC16H17F3N2O
Molecular Weight310.32 g/mol
Exact Mass310.13
IUPAC Name4-(2-methoxyethyl)-5-[4-(trifluoromethyl)phenyl]benzene-1,3-diamine
SMILESCOCCc1c(N)cc(N)cc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H17F3N2O/c1-22-7-6-13-14(8-12(20)9-15(13)21)10-2-4-11(5-3-10)16(17,18)19/h2-5,8-9H,6-7,20-21H2,1H3
InChIKeyHVQHUOOMQSBZCN-UHFFFAOYSA-N
XLogP3.73
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethyl)-5-[4-(trifluoromethyl)phenyl]benzene-1,3-diamine?
The IUPAC name of 4-(2-methoxyethyl)-5-[4-(trifluoromethyl)phenyl]benzene-1,3-diamine (CID 154381767) is 4-(2-methoxyethyl)-5-[4-(trifluoromethyl)phenyl]benzene-1,3-diamine.
What is the SMILES notation for 4-(2-methoxyethyl)-5-[4-(trifluoromethyl)phenyl]benzene-1,3-diamine?
The canonical SMILES for 4-(2-methoxyethyl)-5-[4-(trifluoromethyl)phenyl]benzene-1,3-diamine is COCCc1c(N)cc(N)cc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-(2-methoxyethyl)-5-[4-(trifluoromethyl)phenyl]benzene-1,3-diamine?
The InChIKey is HVQHUOOMQSBZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O/c1-22-7-6-13-14(8-12(20)9-15(13)21)10-2-4-11(5-3-10)16(17,18)19/h2-5,8-9H,6-7,20-21H2,1H3.
What are the key properties of 4-(2-methoxyethyl)-5-[4-(trifluoromethyl)phenyl]benzene-1,3-diamine?
4-(2-methoxyethyl)-5-[4-(trifluoromethyl)phenyl]benzene-1,3-diamine has a molecular weight of 310.32 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethyl)-5-[4-(trifluoromethyl)phenyl]benzene-1,3-diamine is sourced from PubChem (CID 154381767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).