[4-(1-bromoethyl)-3-(trifluoromethyl)anilino] 2,2-dimethylpropanoate

C14H17BrF3NO2 — CID 174712238

IUPAC[4-(1-bromoethyl)-3-(trifluoromethyl)anilino] 2,2-dimethylpropanoate
SMILESCC(Br)c1ccc(NOC(=O)C(C)(C)C)cc1C(F)(F)F
InChIInChI=1S/C14H17BrF3NO2/c1-8(15)10-6-5-9(7-11(10)14(16,17)18)19-21-12(20)13(2,3)4/h5-8,19H,1-4H3
InChIKeyMOPKSYYJRMWERQ-UHFFFAOYSA-N
MW368.19 g/mol
LogP5.08
Rot. Bonds3

About [4-(1-bromoethyl)-3-(trifluoromethyl)anilino] 2,2-dimethylpropanoate

[4-(1-bromoethyl)-3-(trifluoromethyl)anilino] 2,2-dimethylpropanoate (PubChem CID 174712238) has the molecular formula C14H17BrF3NO2 and a molecular weight of 368.19 g/mol. Its IUPAC name is [4-(1-bromoethyl)-3-(trifluoromethyl)anilino] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(1-bromoethyl)-3-(trifluoromethyl)anilino] 2,2-dimethylpropanoate
PubChem CID174712238
Molecular FormulaC14H17BrF3NO2
Molecular Weight368.19 g/mol
Exact Mass367.04
IUPAC Name[4-(1-bromoethyl)-3-(trifluoromethyl)anilino] 2,2-dimethylpropanoate
SMILESCC(Br)c1ccc(NOC(=O)C(C)(C)C)cc1C(F)(F)F
InChIInChI=1S/C14H17BrF3NO2/c1-8(15)10-6-5-9(7-11(10)14(16,17)18)19-21-12(20)13(2,3)4/h5-8,19H,1-4H3
InChIKeyMOPKSYYJRMWERQ-UHFFFAOYSA-N
XLogP5.08
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.19
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(1-bromoethyl)-3-(trifluoromethyl)benzoic acid
CID 174517162
1-(1-bromoethyl)-4-ethylsulfonyl-2-(trifluoromethyl)benzene
CID 175254663
ethyl 2-[3,4-bis(trifluoromethyl)anilino]propanoate
CID 86652692
N-[4-ethoxy-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
CID 100750932
[4-chloro-3-(trifluoromethyl)anilino] benzoate
CID 174783175
1-(1-bromoethyl)-2-(trifluoromethyl)benzene
CID 2775621
2-[4-bromo-3-(trifluoromethyl)anilino]propanamide
CID 60672750
ethyl 2-[4-bromo-3-(trifluoromethyl)anilino]propanoate
CID 64853962
2-bromo-1-[3-ethoxy-4-(trifluoromethyl)phenyl]propan-1-one
CID 134618862
2-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylbutanamide
CID 43245822
2-[4-amino-3-(trifluoromethyl)anilino]propanamide
CID 43545460
N-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
CID 52774182

Frequently Asked Questions

What is the IUPAC name of [4-(1-bromoethyl)-3-(trifluoromethyl)anilino] 2,2-dimethylpropanoate?
The IUPAC name of [4-(1-bromoethyl)-3-(trifluoromethyl)anilino] 2,2-dimethylpropanoate (CID 174712238) is [4-(1-bromoethyl)-3-(trifluoromethyl)anilino] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(1-bromoethyl)-3-(trifluoromethyl)anilino] 2,2-dimethylpropanoate?
The canonical SMILES for [4-(1-bromoethyl)-3-(trifluoromethyl)anilino] 2,2-dimethylpropanoate is CC(Br)c1ccc(NOC(=O)C(C)(C)C)cc1C(F)(F)F.
What is the InChIKey of [4-(1-bromoethyl)-3-(trifluoromethyl)anilino] 2,2-dimethylpropanoate?
The InChIKey is MOPKSYYJRMWERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF3NO2/c1-8(15)10-6-5-9(7-11(10)14(16,17)18)19-21-12(20)13(2,3)4/h5-8,19H,1-4H3.
What are the key properties of [4-(1-bromoethyl)-3-(trifluoromethyl)anilino] 2,2-dimethylpropanoate?
[4-(1-bromoethyl)-3-(trifluoromethyl)anilino] 2,2-dimethylpropanoate has a molecular weight of 368.19 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-bromoethyl)-3-(trifluoromethyl)anilino] 2,2-dimethylpropanoate is sourced from PubChem (CID 174712238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).