4-[3-(bromomethyl)-2,2-dimethylcyclopropyl]-1-fluoro-2-(trifluoromethyl)benzene

C13H13BrF4 — CID 114230000

IUPAC4-[3-(bromomethyl)-2,2-dimethylcyclopropyl]-1-fluoro-2-(trifluoromethyl)benzene
SMILESCC1(C)C(CBr)C1c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C13H13BrF4/c1-12(2)9(6-14)11(12)7-3-4-10(15)8(5-7)13(16,17)18/h3-5,9,11H,6H2,1-2H3
InChIKeyXECYYOMDWZOGSC-UHFFFAOYSA-N
MW325.14 g/mol
LogP4.98
Rot. Bonds2

About 4-[3-(bromomethyl)-2,2-dimethylcyclopropyl]-1-fluoro-2-(trifluoromethyl)benzene

4-[3-(bromomethyl)-2,2-dimethylcyclopropyl]-1-fluoro-2-(trifluoromethyl)benzene (PubChem CID 114230000) has the molecular formula C13H13BrF4 and a molecular weight of 325.14 g/mol. Its IUPAC name is 4-[3-(bromomethyl)-2,2-dimethylcyclopropyl]-1-fluoro-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-[3-(bromomethyl)-2,2-dimethylcyclopropyl]-1-fluoro-2-(trifluoromethyl)benzene
PubChem CID114230000
Molecular FormulaC13H13BrF4
Molecular Weight325.14 g/mol
Exact Mass324.01
IUPAC Name4-[3-(bromomethyl)-2,2-dimethylcyclopropyl]-1-fluoro-2-(trifluoromethyl)benzene
SMILESCC1(C)C(CBr)C1c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C13H13BrF4/c1-12(2)9(6-14)11(12)7-3-4-10(15)8(5-7)13(16,17)18/h3-5,9,11H,6H2,1-2H3
InChIKeyXECYYOMDWZOGSC-UHFFFAOYSA-N
XLogP4.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.14
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-1-fluoro-2-(trifluoromethyl)benzene;ethane
CID 155731469
4-[2,2-dichloro-3-(diethoxymethyl)cyclopropyl]-1-fluoro-2-(trifluoromethyl)benzene
CID 146597757
[(1S,3S)-2,2-dimethyl-3-(4-methylsulfanylphenyl)cyclopropyl]methanamine
CID 178197130
ethane;1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylmethanamine
CID 145483743
2-chloro-N-[3-[(cyclopropanecarbonylamino)methyl]-4-fluorophenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylcyclopropane-1-carboxamide
CID 167282103
4-[3-[[4-fluoro-2-(trifluoromethyl)phenoxy]methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide
CID 118577985
3-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylcycloheptan-1-amine
CID 107290206
CID 88952365
CID 88952365
2-[4-fluoro-3-(trifluoromethyl)phenyl]cycloheptan-1-amine
CID 107290007
1-bromo-2-[4-fluoro-3-(trifluoromethyl)phenyl]cycloheptane
CID 107290002
2-[4-fluoro-3-(trifluoromethyl)anilino]acetonitrile
CID 61229789
4-[4-fluoro-3-(trifluoromethyl)phenyl]piperidine
CID 16679514

Frequently Asked Questions

What is the IUPAC name of 4-[3-(bromomethyl)-2,2-dimethylcyclopropyl]-1-fluoro-2-(trifluoromethyl)benzene?
The IUPAC name of 4-[3-(bromomethyl)-2,2-dimethylcyclopropyl]-1-fluoro-2-(trifluoromethyl)benzene (CID 114230000) is 4-[3-(bromomethyl)-2,2-dimethylcyclopropyl]-1-fluoro-2-(trifluoromethyl)benzene.
What is the SMILES notation for 4-[3-(bromomethyl)-2,2-dimethylcyclopropyl]-1-fluoro-2-(trifluoromethyl)benzene?
The canonical SMILES for 4-[3-(bromomethyl)-2,2-dimethylcyclopropyl]-1-fluoro-2-(trifluoromethyl)benzene is CC1(C)C(CBr)C1c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 4-[3-(bromomethyl)-2,2-dimethylcyclopropyl]-1-fluoro-2-(trifluoromethyl)benzene?
The InChIKey is XECYYOMDWZOGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF4/c1-12(2)9(6-14)11(12)7-3-4-10(15)8(5-7)13(16,17)18/h3-5,9,11H,6H2,1-2H3.
What are the key properties of 4-[3-(bromomethyl)-2,2-dimethylcyclopropyl]-1-fluoro-2-(trifluoromethyl)benzene?
4-[3-(bromomethyl)-2,2-dimethylcyclopropyl]-1-fluoro-2-(trifluoromethyl)benzene has a molecular weight of 325.14 g/mol, XLogP of 4.98, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(bromomethyl)-2,2-dimethylcyclopropyl]-1-fluoro-2-(trifluoromethyl)benzene is sourced from PubChem (CID 114230000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).