5-bromo-2,4-difluoro-N-(2,4,4-trimethylcyclopentyl)aniline

C14H18BrF2N — CID 106662857

IUPAC5-bromo-2,4-difluoro-N-(2,4,4-trimethylcyclopentyl)aniline
SMILESCC1CC(C)(C)CC1Nc1cc(Br)c(F)cc1F
InChIInChI=1S/C14H18BrF2N/c1-8-6-14(2,3)7-13(8)18-12-4-9(15)10(16)5-11(12)17/h4-5,8,13,18H,6-7H2,1-3H3
InChIKeyOPOKEVWMFWXJGK-UHFFFAOYSA-N
MW318.21 g/mol
LogP4.96
Rot. Bonds2

About 5-bromo-2,4-difluoro-N-(2,4,4-trimethylcyclopentyl)aniline

5-bromo-2,4-difluoro-N-(2,4,4-trimethylcyclopentyl)aniline (PubChem CID 106662857) has the molecular formula C14H18BrF2N and a molecular weight of 318.21 g/mol. Its IUPAC name is 5-bromo-2,4-difluoro-N-(2,4,4-trimethylcyclopentyl)aniline.

Molecular Properties

Compound Name5-bromo-2,4-difluoro-N-(2,4,4-trimethylcyclopentyl)aniline
PubChem CID106662857
Molecular FormulaC14H18BrF2N
Molecular Weight318.21 g/mol
Exact Mass317.06
IUPAC Name5-bromo-2,4-difluoro-N-(2,4,4-trimethylcyclopentyl)aniline
SMILESCC1CC(C)(C)CC1Nc1cc(Br)c(F)cc1F
InChIInChI=1S/C14H18BrF2N/c1-8-6-14(2,3)7-13(8)18-12-4-9(15)10(16)5-11(12)17/h4-5,8,13,18H,6-7H2,1-3H3
InChIKeyOPOKEVWMFWXJGK-UHFFFAOYSA-N
XLogP4.96
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 54.96
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

2,3,5-trifluoro-N-(2,4,4-trimethylcyclopentyl)aniline
CID 106662479
3,4,5-trifluoro-N-(2,4,4-trimethylcyclopentyl)aniline
CID 106662480
4-bromo-2-chloro-N-(2,4,4-trimethylcyclopentyl)aniline
CID 106661766
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
4-bromo-N-(3,3-dimethylcyclohexyl)-2,5-difluoroaniline
CID 107609541
methyl 5-fluoro-2-[(2,4,4-trimethylcyclopentyl)amino]benzoate
CID 106662137
trans-(1S,2S)-2-(5-bromo-2,4-difluoroanilino)cyclopentan-1-ol
CID 102853369
2-chloro-N-(2,4,4-trimethylcyclopentyl)aniline
CID 106661600
3-bromo-5-(trifluoromethyl)-N-(2,4,4-trimethylcyclopentyl)aniline
CID 106662577
5-bromo-N-(2,2-dimethylcyclohexyl)-2,4-difluoroaniline
CID 102853156
6-chloro-2-methyl-N-(2,4,4-trimethylcyclopentyl)pyridin-3-amine
CID 114049361

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,4-difluoro-N-(2,4,4-trimethylcyclopentyl)aniline?
The IUPAC name of 5-bromo-2,4-difluoro-N-(2,4,4-trimethylcyclopentyl)aniline (CID 106662857) is 5-bromo-2,4-difluoro-N-(2,4,4-trimethylcyclopentyl)aniline.
What is the SMILES notation for 5-bromo-2,4-difluoro-N-(2,4,4-trimethylcyclopentyl)aniline?
The canonical SMILES for 5-bromo-2,4-difluoro-N-(2,4,4-trimethylcyclopentyl)aniline is CC1CC(C)(C)CC1Nc1cc(Br)c(F)cc1F.
What is the InChIKey of 5-bromo-2,4-difluoro-N-(2,4,4-trimethylcyclopentyl)aniline?
The InChIKey is OPOKEVWMFWXJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF2N/c1-8-6-14(2,3)7-13(8)18-12-4-9(15)10(16)5-11(12)17/h4-5,8,13,18H,6-7H2,1-3H3.
What are the key properties of 5-bromo-2,4-difluoro-N-(2,4,4-trimethylcyclopentyl)aniline?
5-bromo-2,4-difluoro-N-(2,4,4-trimethylcyclopentyl)aniline has a molecular weight of 318.21 g/mol, XLogP of 4.96, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,4-difluoro-N-(2,4,4-trimethylcyclopentyl)aniline is sourced from PubChem (CID 106662857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).