4-(3,3-dipropylazetidin-1-yl)-2-(trifluoromethyl)aniline

C16H23F3N2 — CID 79690563

IUPAC4-(3,3-dipropylazetidin-1-yl)-2-(trifluoromethyl)aniline
SMILESCCCC1(CCC)CN(c2ccc(N)c(C(F)(F)F)c2)C1
InChIInChI=1S/C16H23F3N2/c1-3-7-15(8-4-2)10-21(11-15)12-5-6-14(20)13(9-12)16(17,18)19/h5-6,9H,3-4,7-8,10-11,20H2,1-2H3
InChIKeyPEDRLHYAMPTVAW-UHFFFAOYSA-N
MW300.37 g/mol
LogP4.69
Rot. Bonds5

About 4-(3,3-dipropylazetidin-1-yl)-2-(trifluoromethyl)aniline

4-(3,3-dipropylazetidin-1-yl)-2-(trifluoromethyl)aniline (PubChem CID 79690563) has the molecular formula C16H23F3N2 and a molecular weight of 300.37 g/mol. Its IUPAC name is 4-(3,3-dipropylazetidin-1-yl)-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-(3,3-dipropylazetidin-1-yl)-2-(trifluoromethyl)aniline
PubChem CID79690563
Molecular FormulaC16H23F3N2
Molecular Weight300.37 g/mol
Exact Mass300.18
IUPAC Name4-(3,3-dipropylazetidin-1-yl)-2-(trifluoromethyl)aniline
SMILESCCCC1(CCC)CN(c2ccc(N)c(C(F)(F)F)c2)C1
InChIInChI=1S/C16H23F3N2/c1-3-7-15(8-4-2)10-21(11-15)12-5-6-14(20)13(9-12)16(17,18)19/h5-6,9H,3-4,7-8,10-11,20H2,1-2H3
InChIKeyPEDRLHYAMPTVAW-UHFFFAOYSA-N
XLogP4.69
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 54.69
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 4-(3,3-dipropylazetidin-1-yl)-2-(trifluoromethyl)aniline?
The IUPAC name of 4-(3,3-dipropylazetidin-1-yl)-2-(trifluoromethyl)aniline (CID 79690563) is 4-(3,3-dipropylazetidin-1-yl)-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-(3,3-dipropylazetidin-1-yl)-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-(3,3-dipropylazetidin-1-yl)-2-(trifluoromethyl)aniline is CCCC1(CCC)CN(c2ccc(N)c(C(F)(F)F)c2)C1.
What is the InChIKey of 4-(3,3-dipropylazetidin-1-yl)-2-(trifluoromethyl)aniline?
The InChIKey is PEDRLHYAMPTVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N2/c1-3-7-15(8-4-2)10-21(11-15)12-5-6-14(20)13(9-12)16(17,18)19/h5-6,9H,3-4,7-8,10-11,20H2,1-2H3.
What are the key properties of 4-(3,3-dipropylazetidin-1-yl)-2-(trifluoromethyl)aniline?
4-(3,3-dipropylazetidin-1-yl)-2-(trifluoromethyl)aniline has a molecular weight of 300.37 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dipropylazetidin-1-yl)-2-(trifluoromethyl)aniline is sourced from PubChem (CID 79690563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).