1-[[1-(1-bromoethyl)cyclopropyl]methyl]-4-(trifluoromethoxy)benzene

C13H14BrF3O — CID 106798588

IUPAC1-[[1-(1-bromoethyl)cyclopropyl]methyl]-4-(trifluoromethoxy)benzene
SMILESCC(Br)C1(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C13H14BrF3O/c1-9(14)12(6-7-12)8-10-2-4-11(5-3-10)18-13(15,16)17/h2-5,9H,6-8H2,1H3
InChIKeyTYUXFRGTVZADPW-UHFFFAOYSA-N
MW323.15 g/mol
LogP4.69
Rot. Bonds4

About 1-[[1-(1-bromoethyl)cyclopropyl]methyl]-4-(trifluoromethoxy)benzene

1-[[1-(1-bromoethyl)cyclopropyl]methyl]-4-(trifluoromethoxy)benzene (PubChem CID 106798588) has the molecular formula C13H14BrF3O and a molecular weight of 323.15 g/mol. Its IUPAC name is 1-[[1-(1-bromoethyl)cyclopropyl]methyl]-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-[[1-(1-bromoethyl)cyclopropyl]methyl]-4-(trifluoromethoxy)benzene
PubChem CID106798588
Molecular FormulaC13H14BrF3O
Molecular Weight323.15 g/mol
Exact Mass322.02
IUPAC Name1-[[1-(1-bromoethyl)cyclopropyl]methyl]-4-(trifluoromethoxy)benzene
SMILESCC(Br)C1(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C13H14BrF3O/c1-9(14)12(6-7-12)8-10-2-4-11(5-3-10)18-13(15,16)17/h2-5,9H,6-8H2,1H3
InChIKeyTYUXFRGTVZADPW-UHFFFAOYSA-N
XLogP4.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[[1-(1-bromoethyl)cyclopropyl]methyl]-4-(trifluoromethoxy)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-methyl-1-[1-[[4-(trifluoromethoxy)phenyl]methyl]cyclopropyl]methanamine
CID 66025755
1-(1-ethylcyclopentyl)-2-[4-(trifluoromethoxy)phenyl]ethanamine
CID 115843446
1-(3-bromo-2-methylpropyl)-4-(trifluoromethoxy)benzene
CID 66048084
3,4-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]cyclohexan-1-amine
CID 64733749
1-(propan-2-yloxymethyl)-4-(trifluoromethoxy)benzene
CID 91726745
1-(3-methylbutyl)-4-(trifluoromethoxy)benzene
CID 129296221
3-(bromomethyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]oxolane
CID 66042036
4-[[4-(trifluoromethoxy)phenyl]methyl]oxan-4-ol
CID 65145878
[1-(1-methylcyclopentyl)-2-[4-(trifluoromethoxy)phenyl]ethyl]hydrazine
CID 105296915
1-(3-bromobutan-2-yl)-4-(trifluoromethoxy)benzene
CID 66470056
1-[[4-(trifluoromethoxy)phenyl]methyl]cyclohexane-1-carboxylic acid
CID 62740964
3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one
CID 59159515

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(1-bromoethyl)cyclopropyl]methyl]-4-(trifluoromethoxy)benzene?
The IUPAC name of 1-[[1-(1-bromoethyl)cyclopropyl]methyl]-4-(trifluoromethoxy)benzene (CID 106798588) is 1-[[1-(1-bromoethyl)cyclopropyl]methyl]-4-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-[[1-(1-bromoethyl)cyclopropyl]methyl]-4-(trifluoromethoxy)benzene?
The canonical SMILES for 1-[[1-(1-bromoethyl)cyclopropyl]methyl]-4-(trifluoromethoxy)benzene is CC(Br)C1(Cc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 1-[[1-(1-bromoethyl)cyclopropyl]methyl]-4-(trifluoromethoxy)benzene?
The InChIKey is TYUXFRGTVZADPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF3O/c1-9(14)12(6-7-12)8-10-2-4-11(5-3-10)18-13(15,16)17/h2-5,9H,6-8H2,1H3.
What are the key properties of 1-[[1-(1-bromoethyl)cyclopropyl]methyl]-4-(trifluoromethoxy)benzene?
1-[[1-(1-bromoethyl)cyclopropyl]methyl]-4-(trifluoromethoxy)benzene has a molecular weight of 323.15 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(1-bromoethyl)cyclopropyl]methyl]-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 106798588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).