3-bromo-N-(2,2-dimethylcyclopentyl)-4-(trifluoromethoxy)aniline

C14H17BrF3NO — CID 107335998

IUPAC3-bromo-N-(2,2-dimethylcyclopentyl)-4-(trifluoromethoxy)aniline
SMILESCC1(C)CCCC1Nc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C14H17BrF3NO/c1-13(2)7-3-4-12(13)19-9-5-6-11(10(15)8-9)20-14(16,17)18/h5-6,8,12,19H,3-4,7H2,1-2H3
InChIKeyFEVNGSCMEUSSDX-UHFFFAOYSA-N
MW352.19 g/mol
LogP5.34
Rot. Bonds3

About 3-bromo-N-(2,2-dimethylcyclopentyl)-4-(trifluoromethoxy)aniline

3-bromo-N-(2,2-dimethylcyclopentyl)-4-(trifluoromethoxy)aniline (PubChem CID 107335998) has the molecular formula C14H17BrF3NO and a molecular weight of 352.19 g/mol. Its IUPAC name is 3-bromo-N-(2,2-dimethylcyclopentyl)-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name3-bromo-N-(2,2-dimethylcyclopentyl)-4-(trifluoromethoxy)aniline
PubChem CID107335998
Molecular FormulaC14H17BrF3NO
Molecular Weight352.19 g/mol
Exact Mass351.04
IUPAC Name3-bromo-N-(2,2-dimethylcyclopentyl)-4-(trifluoromethoxy)aniline
SMILESCC1(C)CCCC1Nc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C14H17BrF3NO/c1-13(2)7-3-4-12(13)19-9-5-6-11(10(15)8-9)20-14(16,17)18/h5-6,8,12,19H,3-4,7H2,1-2H3
InChIKeyFEVNGSCMEUSSDX-UHFFFAOYSA-N
XLogP5.34
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.19
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-(2,2-dimethylcyclohexyl)-3-methoxyaniline
CID 82858064
4-N-(2,2-dimethylcyclopentyl)-2-methylbenzene-1,4-diamine
CID 79862138
3-bromo-N-(3-methoxycyclohexyl)-4-(trifluoromethoxy)aniline
CID 107335818
N-[3-bromo-4-(trifluoromethoxy)phenyl]oxetan-3-amine
CID 107335872
N-[3-bromo-4-(trifluoromethoxy)phenyl]piperidin-3-amine
CID 107335985
N-(2,2-dimethylcyclohexyl)-4-methoxy-3-methylaniline
CID 79834976
3-chloro-N-(2,2-dimethylcyclopentyl)-4-ethoxyaniline
CID 79860269
[3-bromo-4-(trifluoromethoxy)phenyl]hydrazine
CID 118818953
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-methylcyclopentan-1-amine
CID 107342298
4-[3-bromo-4-(trifluoromethoxy)anilino]azepan-2-one
CID 107336161
[5-[(2,2-dimethylcyclopentyl)amino]-2-ethoxyphenyl]methanol
CID 79860686
2-amino-5-[(2,2-dimethylcyclopentyl)amino]benzoic acid
CID 79872672

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2,2-dimethylcyclopentyl)-4-(trifluoromethoxy)aniline?
The IUPAC name of 3-bromo-N-(2,2-dimethylcyclopentyl)-4-(trifluoromethoxy)aniline (CID 107335998) is 3-bromo-N-(2,2-dimethylcyclopentyl)-4-(trifluoromethoxy)aniline.
What is the SMILES notation for 3-bromo-N-(2,2-dimethylcyclopentyl)-4-(trifluoromethoxy)aniline?
The canonical SMILES for 3-bromo-N-(2,2-dimethylcyclopentyl)-4-(trifluoromethoxy)aniline is CC1(C)CCCC1Nc1ccc(OC(F)(F)F)c(Br)c1.
What is the InChIKey of 3-bromo-N-(2,2-dimethylcyclopentyl)-4-(trifluoromethoxy)aniline?
The InChIKey is FEVNGSCMEUSSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF3NO/c1-13(2)7-3-4-12(13)19-9-5-6-11(10(15)8-9)20-14(16,17)18/h5-6,8,12,19H,3-4,7H2,1-2H3.
What are the key properties of 3-bromo-N-(2,2-dimethylcyclopentyl)-4-(trifluoromethoxy)aniline?
3-bromo-N-(2,2-dimethylcyclopentyl)-4-(trifluoromethoxy)aniline has a molecular weight of 352.19 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2,2-dimethylcyclopentyl)-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 107335998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).