2,3,5-trifluoro-N-(2,4,4-trimethylcyclopentyl)aniline

C14H18F3N — CID 106662479

IUPAC2,3,5-trifluoro-N-(2,4,4-trimethylcyclopentyl)aniline
SMILESCC1CC(C)(C)CC1Nc1cc(F)cc(F)c1F
InChIInChI=1S/C14H18F3N/c1-8-6-14(2,3)7-12(8)18-11-5-9(15)4-10(16)13(11)17/h4-5,8,12,18H,6-7H2,1-3H3
InChIKeyRUJIQNNPAXJAEM-UHFFFAOYSA-N
MW257.30 g/mol
LogP4.34
Rot. Bonds2

About 2,3,5-trifluoro-N-(2,4,4-trimethylcyclopentyl)aniline

2,3,5-trifluoro-N-(2,4,4-trimethylcyclopentyl)aniline (PubChem CID 106662479) has the molecular formula C14H18F3N and a molecular weight of 257.30 g/mol. Its IUPAC name is 2,3,5-trifluoro-N-(2,4,4-trimethylcyclopentyl)aniline.

Molecular Properties

Compound Name2,3,5-trifluoro-N-(2,4,4-trimethylcyclopentyl)aniline
PubChem CID106662479
Molecular FormulaC14H18F3N
Molecular Weight257.30 g/mol
Exact Mass257.14
IUPAC Name2,3,5-trifluoro-N-(2,4,4-trimethylcyclopentyl)aniline
SMILESCC1CC(C)(C)CC1Nc1cc(F)cc(F)c1F
InChIInChI=1S/C14H18F3N/c1-8-6-14(2,3)7-12(8)18-11-5-9(15)4-10(16)13(11)17/h4-5,8,12,18H,6-7H2,1-3H3
InChIKeyRUJIQNNPAXJAEM-UHFFFAOYSA-N
XLogP4.34
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 54.34
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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Related Compounds

3,4,5-trifluoro-N-(2,4,4-trimethylcyclopentyl)aniline
CID 106662480
5-bromo-2,4-difluoro-N-(2,4,4-trimethylcyclopentyl)aniline
CID 106662857
2,3,5-trifluoro-N-(3,3,5-trimethylcyclohexyl)aniline
CID 63478916
N-(3,3-dimethylcyclopentyl)-2,3,5-trifluoroaniline
CID 80705583
2-methyl-N-(2,3,5-trifluorophenyl)oxolan-3-amine
CID 82727725
methyl 5-fluoro-2-[(2,4,4-trimethylcyclopentyl)amino]benzoate
CID 106662137
6-fluoro-7-[(2,4,4-trimethylcyclopentyl)amino]-3,4-dihydro-1H-quinolin-2-one
CID 106662061
N-(3,5-dimethylcyclohexyl)-2,3,5-trifluoroaniline
CID 64750651
5-chloro-2-fluoro-N-(2,4,4-trimethylcyclohexyl)aniline
CID 81321416
N-(2,4,4-trimethylcyclopentyl)aniline
CID 106661502
2-(2,3,5-trifluoroanilino)cyclohexan-1-ol
CID 55118688
2-chloro-N-(2,4,4-trimethylcyclopentyl)aniline
CID 106661600

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trifluoro-N-(2,4,4-trimethylcyclopentyl)aniline?
The IUPAC name of 2,3,5-trifluoro-N-(2,4,4-trimethylcyclopentyl)aniline (CID 106662479) is 2,3,5-trifluoro-N-(2,4,4-trimethylcyclopentyl)aniline.
What is the SMILES notation for 2,3,5-trifluoro-N-(2,4,4-trimethylcyclopentyl)aniline?
The canonical SMILES for 2,3,5-trifluoro-N-(2,4,4-trimethylcyclopentyl)aniline is CC1CC(C)(C)CC1Nc1cc(F)cc(F)c1F.
What is the InChIKey of 2,3,5-trifluoro-N-(2,4,4-trimethylcyclopentyl)aniline?
The InChIKey is RUJIQNNPAXJAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N/c1-8-6-14(2,3)7-12(8)18-11-5-9(15)4-10(16)13(11)17/h4-5,8,12,18H,6-7H2,1-3H3.
What are the key properties of 2,3,5-trifluoro-N-(2,4,4-trimethylcyclopentyl)aniline?
2,3,5-trifluoro-N-(2,4,4-trimethylcyclopentyl)aniline has a molecular weight of 257.30 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trifluoro-N-(2,4,4-trimethylcyclopentyl)aniline is sourced from PubChem (CID 106662479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).