N-(3,3-dimethylcyclopentyl)-2,3,5-trifluoroaniline

C13H16F3N — CID 80705583

IUPACN-(3,3-dimethylcyclopentyl)-2,3,5-trifluoroaniline
SMILESCC1(C)CCC(Nc2cc(F)cc(F)c2F)C1
InChIInChI=1S/C13H16F3N/c1-13(2)4-3-9(7-13)17-11-6-8(14)5-10(15)12(11)16/h5-6,9,17H,3-4,7H2,1-2H3
InChIKeyPEEYXJKZVAAHEE-UHFFFAOYSA-N
MW243.27 g/mol
LogP4.09
Rot. Bonds2

About N-(3,3-dimethylcyclopentyl)-2,3,5-trifluoroaniline

N-(3,3-dimethylcyclopentyl)-2,3,5-trifluoroaniline (PubChem CID 80705583) has the molecular formula C13H16F3N and a molecular weight of 243.27 g/mol. Its IUPAC name is N-(3,3-dimethylcyclopentyl)-2,3,5-trifluoroaniline.

Molecular Properties

Compound NameN-(3,3-dimethylcyclopentyl)-2,3,5-trifluoroaniline
PubChem CID80705583
Molecular FormulaC13H16F3N
Molecular Weight243.27 g/mol
Exact Mass243.12
IUPAC NameN-(3,3-dimethylcyclopentyl)-2,3,5-trifluoroaniline
SMILESCC1(C)CCC(Nc2cc(F)cc(F)c2F)C1
InChIInChI=1S/C13H16F3N/c1-13(2)4-3-9(7-13)17-11-6-8(14)5-10(15)12(11)16/h5-6,9,17H,3-4,7H2,1-2H3
InChIKeyPEEYXJKZVAAHEE-UHFFFAOYSA-N
XLogP4.09
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylcyclopentyl)-2,3,5-trifluoroaniline?
The IUPAC name of N-(3,3-dimethylcyclopentyl)-2,3,5-trifluoroaniline (CID 80705583) is N-(3,3-dimethylcyclopentyl)-2,3,5-trifluoroaniline.
What is the SMILES notation for N-(3,3-dimethylcyclopentyl)-2,3,5-trifluoroaniline?
The canonical SMILES for N-(3,3-dimethylcyclopentyl)-2,3,5-trifluoroaniline is CC1(C)CCC(Nc2cc(F)cc(F)c2F)C1.
What is the InChIKey of N-(3,3-dimethylcyclopentyl)-2,3,5-trifluoroaniline?
The InChIKey is PEEYXJKZVAAHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N/c1-13(2)4-3-9(7-13)17-11-6-8(14)5-10(15)12(11)16/h5-6,9,17H,3-4,7H2,1-2H3.
What are the key properties of N-(3,3-dimethylcyclopentyl)-2,3,5-trifluoroaniline?
N-(3,3-dimethylcyclopentyl)-2,3,5-trifluoroaniline has a molecular weight of 243.27 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylcyclopentyl)-2,3,5-trifluoroaniline is sourced from PubChem (CID 80705583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).