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

C14H18F3N — CID 106662480

IUPAC3,4,5-trifluoro-N-(2,4,4-trimethylcyclopentyl)aniline
SMILESCC1CC(C)(C)CC1Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C14H18F3N/c1-8-6-14(2,3)7-12(8)18-9-4-10(15)13(17)11(16)5-9/h4-5,8,12,18H,6-7H2,1-3H3
InChIKeyXWVIRGKJTMPPIF-UHFFFAOYSA-N
MW257.30 g/mol
LogP4.34
Rot. Bonds2

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

3,4,5-trifluoro-N-(2,4,4-trimethylcyclopentyl)aniline (PubChem CID 106662480) has the molecular formula C14H18F3N and a molecular weight of 257.30 g/mol. Its IUPAC name is 3,4,5-trifluoro-N-(2,4,4-trimethylcyclopentyl)aniline.

Molecular Properties

Compound Name3,4,5-trifluoro-N-(2,4,4-trimethylcyclopentyl)aniline
PubChem CID106662480
Molecular FormulaC14H18F3N
Molecular Weight257.30 g/mol
Exact Mass257.14
IUPAC Name3,4,5-trifluoro-N-(2,4,4-trimethylcyclopentyl)aniline
SMILESCC1CC(C)(C)CC1Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C14H18F3N/c1-8-6-14(2,3)7-12(8)18-9-4-10(15)13(17)11(16)5-9/h4-5,8,12,18H,6-7H2,1-3H3
InChIKeyXWVIRGKJTMPPIF-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_2', 'substructure': 'N/A'}

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Related Compounds

2,3,5-trifluoro-N-(2,4,4-trimethylcyclopentyl)aniline
CID 106662479
N-(2,4,4-trimethylcyclopentyl)aniline
CID 106661502
5-bromo-2,4-difluoro-N-(2,4,4-trimethylcyclopentyl)aniline
CID 106662857
3-bromo-5-(trifluoromethyl)-N-(2,4,4-trimethylcyclopentyl)aniline
CID 106662577
4-ethyl-N-(2,4,4-trimethylcyclopentyl)aniline
CID 106661610
3-iodo-4-methyl-N-(2,4,4-trimethylcyclopentyl)aniline
CID 106662008
5-[(2,4,4-trimethylcyclopentyl)amino]isoindole-1,3-dione
CID 106661628
3-[(2,4,4-trimethylcyclopentyl)amino]benzonitrile
CID 106661595
[4-[(2,4,4-trimethylcyclopentyl)amino]phenyl]urea
CID 106662193
4-N,4-N-diethyl-1-N-(2,4,4-trimethylcyclopentyl)benzene-1,4-diamine
CID 106661857
6-fluoro-7-[(2,4,4-trimethylcyclopentyl)amino]-3,4-dihydro-1H-quinolin-2-one
CID 106662061
5-chloro-2-fluoro-N-(2,4,4-trimethylcyclohexyl)aniline
CID 81321416

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trifluoro-N-(2,4,4-trimethylcyclopentyl)aniline?
The IUPAC name of 3,4,5-trifluoro-N-(2,4,4-trimethylcyclopentyl)aniline (CID 106662480) is 3,4,5-trifluoro-N-(2,4,4-trimethylcyclopentyl)aniline.
What is the SMILES notation for 3,4,5-trifluoro-N-(2,4,4-trimethylcyclopentyl)aniline?
The canonical SMILES for 3,4,5-trifluoro-N-(2,4,4-trimethylcyclopentyl)aniline is CC1CC(C)(C)CC1Nc1cc(F)c(F)c(F)c1.
What is the InChIKey of 3,4,5-trifluoro-N-(2,4,4-trimethylcyclopentyl)aniline?
The InChIKey is XWVIRGKJTMPPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N/c1-8-6-14(2,3)7-12(8)18-9-4-10(15)13(17)11(16)5-9/h4-5,8,12,18H,6-7H2,1-3H3.
What are the key properties of 3,4,5-trifluoro-N-(2,4,4-trimethylcyclopentyl)aniline?
3,4,5-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 3,4,5-trifluoro-N-(2,4,4-trimethylcyclopentyl)aniline is sourced from PubChem (CID 106662480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).