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

C17H19F3N2O — CID 59280090

IUPAC3-(3-methoxypropyl)-5-[2-(trifluoromethyl)phenyl]benzene-1,2-diamine
SMILESCOCCCc1cc(-c2ccccc2C(F)(F)F)cc(N)c1N
InChIInChI=1S/C17H19F3N2O/c1-23-8-4-5-11-9-12(10-15(21)16(11)22)13-6-2-3-7-14(13)17(18,19)20/h2-3,6-7,9-10H,4-5,8,21-22H2,1H3
InChIKeyZWWPNMFMTNFUCB-UHFFFAOYSA-N
MW324.35 g/mol
LogP4.12
Rot. Bonds5

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

3-(3-methoxypropyl)-5-[2-(trifluoromethyl)phenyl]benzene-1,2-diamine (PubChem CID 59280090) has the molecular formula C17H19F3N2O and a molecular weight of 324.35 g/mol. Its IUPAC name is 3-(3-methoxypropyl)-5-[2-(trifluoromethyl)phenyl]benzene-1,2-diamine.

Molecular Properties

Compound Name3-(3-methoxypropyl)-5-[2-(trifluoromethyl)phenyl]benzene-1,2-diamine
PubChem CID59280090
Molecular FormulaC17H19F3N2O
Molecular Weight324.35 g/mol
Exact Mass324.14
IUPAC Name3-(3-methoxypropyl)-5-[2-(trifluoromethyl)phenyl]benzene-1,2-diamine
SMILESCOCCCc1cc(-c2ccccc2C(F)(F)F)cc(N)c1N
InChIInChI=1S/C17H19F3N2O/c1-23-8-4-5-11-9-12(10-15(21)16(11)22)13-6-2-3-7-14(13)17(18,19)20/h2-3,6-7,9-10H,4-5,8,21-22H2,1H3
InChIKeyZWWPNMFMTNFUCB-UHFFFAOYSA-N
XLogP4.12
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 54.12
H-Bond Donors ≤ 52
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-(3-methoxypropyl)-5-[2-(trifluoromethyl)phenyl]benzene-1,2-diamine?
The IUPAC name of 3-(3-methoxypropyl)-5-[2-(trifluoromethyl)phenyl]benzene-1,2-diamine (CID 59280090) is 3-(3-methoxypropyl)-5-[2-(trifluoromethyl)phenyl]benzene-1,2-diamine.
What is the SMILES notation for 3-(3-methoxypropyl)-5-[2-(trifluoromethyl)phenyl]benzene-1,2-diamine?
The canonical SMILES for 3-(3-methoxypropyl)-5-[2-(trifluoromethyl)phenyl]benzene-1,2-diamine is COCCCc1cc(-c2ccccc2C(F)(F)F)cc(N)c1N.
What is the InChIKey of 3-(3-methoxypropyl)-5-[2-(trifluoromethyl)phenyl]benzene-1,2-diamine?
The InChIKey is ZWWPNMFMTNFUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O/c1-23-8-4-5-11-9-12(10-15(21)16(11)22)13-6-2-3-7-14(13)17(18,19)20/h2-3,6-7,9-10H,4-5,8,21-22H2,1H3.
What are the key properties of 3-(3-methoxypropyl)-5-[2-(trifluoromethyl)phenyl]benzene-1,2-diamine?
3-(3-methoxypropyl)-5-[2-(trifluoromethyl)phenyl]benzene-1,2-diamine has a molecular weight of 324.35 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropyl)-5-[2-(trifluoromethyl)phenyl]benzene-1,2-diamine is sourced from PubChem (CID 59280090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).