1-[2-(bromomethyl)butyl]-4-(trifluoromethoxy)benzene

C12H14BrF3O — CID 66042252

IUPAC1-[2-(bromomethyl)butyl]-4-(trifluoromethoxy)benzene
SMILESCCC(CBr)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H14BrF3O/c1-2-9(8-13)7-10-3-5-11(6-4-10)17-12(14,15)16/h3-6,9H,2,7-8H2,1H3
InChIKeyIAXNFDKYYFYMGI-UHFFFAOYSA-N
MW311.14 g/mol
LogP4.55
Rot. Bonds5

About 1-[2-(bromomethyl)butyl]-4-(trifluoromethoxy)benzene

1-[2-(bromomethyl)butyl]-4-(trifluoromethoxy)benzene (PubChem CID 66042252) has the molecular formula C12H14BrF3O and a molecular weight of 311.14 g/mol. Its IUPAC name is 1-[2-(bromomethyl)butyl]-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)butyl]-4-(trifluoromethoxy)benzene
PubChem CID66042252
Molecular FormulaC12H14BrF3O
Molecular Weight311.14 g/mol
Exact Mass310.02
IUPAC Name1-[2-(bromomethyl)butyl]-4-(trifluoromethoxy)benzene
SMILESCCC(CBr)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H14BrF3O/c1-2-9(8-13)7-10-3-5-11(6-4-10)17-12(14,15)16/h3-6,9H,2,7-8H2,1H3
InChIKeyIAXNFDKYYFYMGI-UHFFFAOYSA-N
XLogP4.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 54.55
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

1-(3-bromo-2-methylpropyl)-4-(trifluoromethoxy)benzene
CID 66048084
2-bromo-3-[4-(trifluoromethoxy)phenyl]propanamide
CID 104512947
4-methyl-5-[4-(trifluoromethoxy)phenyl]pentan-2-amine
CID 64718513
1-ethyl-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19436313
1-(1-bromopropyl)-4-(trifluoromethoxy)benzene
CID 53466431
3-propyl-1-[4-(trifluoromethoxy)phenyl]hexan-2-ol
CID 115787256
[3,3-dimethyl-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]hydrazine
CID 105296950
2-amino-3-[4-(trifluoromethoxy)phenyl]propan-1-ol
CID 64573058
1,1-dimethoxy-3-[4-(trifluoromethoxy)phenyl]propan-2-amine
CID 79492941
1-(4-chloro-2-methylpentyl)-4-(trifluoromethoxy)benzene
CID 64720793
4-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-2-ol
CID 62606117
[3-ethoxy-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]hydrazine
CID 105270915

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)butyl]-4-(trifluoromethoxy)benzene?
The IUPAC name of 1-[2-(bromomethyl)butyl]-4-(trifluoromethoxy)benzene (CID 66042252) is 1-[2-(bromomethyl)butyl]-4-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-[2-(bromomethyl)butyl]-4-(trifluoromethoxy)benzene?
The canonical SMILES for 1-[2-(bromomethyl)butyl]-4-(trifluoromethoxy)benzene is CCC(CBr)Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-[2-(bromomethyl)butyl]-4-(trifluoromethoxy)benzene?
The InChIKey is IAXNFDKYYFYMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3O/c1-2-9(8-13)7-10-3-5-11(6-4-10)17-12(14,15)16/h3-6,9H,2,7-8H2,1H3.
What are the key properties of 1-[2-(bromomethyl)butyl]-4-(trifluoromethoxy)benzene?
1-[2-(bromomethyl)butyl]-4-(trifluoromethoxy)benzene has a molecular weight of 311.14 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)butyl]-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 66042252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).