1-[(1S,2S)-2-(bromomethyl)-2-(trifluoromethyl)cyclopropyl]-4-methoxybenzene

C12H12BrF3O — CID 167116983

IUPAC1-[(1S,2S)-2-(bromomethyl)-2-(trifluoromethyl)cyclopropyl]-4-methoxybenzene
SMILESCOc1ccc([C@@H]2C[C@@]2(CBr)C(F)(F)F)cc1
InChIInChI=1S/C12H12BrF3O/c1-17-9-4-2-8(3-5-9)10-6-11(10,7-13)12(14,15)16/h2-5,10H,6-7H2,1H3/t10-,11-/m0/s1
InChIKeyGNLUZSQBFOGUEC-QWRGUYRKSA-N
MW309.12 g/mol
LogP4.13
Rot. Bonds3

About 1-[(1S,2S)-2-(bromomethyl)-2-(trifluoromethyl)cyclopropyl]-4-methoxybenzene

1-[(1S,2S)-2-(bromomethyl)-2-(trifluoromethyl)cyclopropyl]-4-methoxybenzene (PubChem CID 167116983) has the molecular formula C12H12BrF3O and a molecular weight of 309.12 g/mol. Its IUPAC name is 1-[(1S,2S)-2-(bromomethyl)-2-(trifluoromethyl)cyclopropyl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[(1S,2S)-2-(bromomethyl)-2-(trifluoromethyl)cyclopropyl]-4-methoxybenzene
PubChem CID167116983
Molecular FormulaC12H12BrF3O
Molecular Weight309.12 g/mol
Exact Mass308.00
IUPAC Name1-[(1S,2S)-2-(bromomethyl)-2-(trifluoromethyl)cyclopropyl]-4-methoxybenzene
SMILESCOc1ccc([C@@H]2C[C@@]2(CBr)C(F)(F)F)cc1
InChIInChI=1S/C12H12BrF3O/c1-17-9-4-2-8(3-5-9)10-6-11(10,7-13)12(14,15)16/h2-5,10H,6-7H2,1H3/t10-,11-/m0/s1
InChIKeyGNLUZSQBFOGUEC-QWRGUYRKSA-N
XLogP4.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.12
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(hydroxymethyl)-2-(4-methoxyphenyl)cyclopropyl]methanol
CID 121001967
3-(4-methoxyphenyl)-2,2-dimethylcyclopentan-1-one
CID 102450234
1-methoxy-4-[(1R,2S)-2-(4-methoxyphenyl)-1-methylcyclopropyl]benzene
CID 778703
(4S,5S)-4-(4-methoxyphenyl)-5-phenyl-5-(trifluoromethyl)oxolan-2-one
CID 102284704
1-methoxy-4-[(1S,2R)-2-[(1R,2S)-2-(4-methoxyphenyl)-1-nitrocyclopropyl]-2-nitrocyclopropyl]benzene
CID 101168610
ethane;1-methoxy-4-(2,2,3-trimethylcyclopentyl)benzene
CID 143890955
(8R)-8-(4-methoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione
CID 7332817
N-ethyl-3-(4-methoxyphenyl)-2,2-dimethylcyclobutan-1-amine
CID 81418033
1-(2,3-dibromo-1,1,1-trifluoropropan-2-yl)-4-methoxybenzene
CID 154711398
(2R,3S)-2-(4-methoxyphenyl)-3-(trifluoromethyl)thiolane
CID 135044364
2-ethyl-3-(4-methoxyphenyl)-2-methylcyclobutan-1-one
CID 81416060
(2R)-2-(4-methoxyphenyl)-2-(trifluoromethyl)aziridine
CID 102100873

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-(bromomethyl)-2-(trifluoromethyl)cyclopropyl]-4-methoxybenzene?
The IUPAC name of 1-[(1S,2S)-2-(bromomethyl)-2-(trifluoromethyl)cyclopropyl]-4-methoxybenzene (CID 167116983) is 1-[(1S,2S)-2-(bromomethyl)-2-(trifluoromethyl)cyclopropyl]-4-methoxybenzene.
What is the SMILES notation for 1-[(1S,2S)-2-(bromomethyl)-2-(trifluoromethyl)cyclopropyl]-4-methoxybenzene?
The canonical SMILES for 1-[(1S,2S)-2-(bromomethyl)-2-(trifluoromethyl)cyclopropyl]-4-methoxybenzene is COc1ccc([C@@H]2C[C@@]2(CBr)C(F)(F)F)cc1.
What is the InChIKey of 1-[(1S,2S)-2-(bromomethyl)-2-(trifluoromethyl)cyclopropyl]-4-methoxybenzene?
The InChIKey is GNLUZSQBFOGUEC-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H12BrF3O/c1-17-9-4-2-8(3-5-9)10-6-11(10,7-13)12(14,15)16/h2-5,10H,6-7H2,1H3/t10-,11-/m0/s1.
What are the key properties of 1-[(1S,2S)-2-(bromomethyl)-2-(trifluoromethyl)cyclopropyl]-4-methoxybenzene?
1-[(1S,2S)-2-(bromomethyl)-2-(trifluoromethyl)cyclopropyl]-4-methoxybenzene has a molecular weight of 309.12 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-(bromomethyl)-2-(trifluoromethyl)cyclopropyl]-4-methoxybenzene is sourced from PubChem (CID 167116983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).