1-(2-bromo-3,3,3-trifluoropropoxy)-4-propylbenzene

C12H14BrF3O — CID 64757902

IUPAC1-(2-bromo-3,3,3-trifluoropropoxy)-4-propylbenzene
SMILESCCCc1ccc(OCC(Br)C(F)(F)F)cc1
InChIInChI=1S/C12H14BrF3O/c1-2-3-9-4-6-10(7-5-9)17-8-11(13)12(14,15)16/h4-7,11H,2-3,8H2,1H3
InChIKeyNSANQUHKQDWKTO-UHFFFAOYSA-N
MW311.14 g/mol
LogP4.34
Rot. Bonds5

About 1-(2-bromo-3,3,3-trifluoropropoxy)-4-propylbenzene

1-(2-bromo-3,3,3-trifluoropropoxy)-4-propylbenzene (PubChem CID 64757902) has the molecular formula C12H14BrF3O and a molecular weight of 311.14 g/mol. Its IUPAC name is 1-(2-bromo-3,3,3-trifluoropropoxy)-4-propylbenzene.

Molecular Properties

Compound Name1-(2-bromo-3,3,3-trifluoropropoxy)-4-propylbenzene
PubChem CID64757902
Molecular FormulaC12H14BrF3O
Molecular Weight311.14 g/mol
Exact Mass310.02
IUPAC Name1-(2-bromo-3,3,3-trifluoropropoxy)-4-propylbenzene
SMILESCCCc1ccc(OCC(Br)C(F)(F)F)cc1
InChIInChI=1S/C12H14BrF3O/c1-2-3-9-4-6-10(7-5-9)17-8-11(13)12(14,15)16/h4-7,11H,2-3,8H2,1H3
InChIKeyNSANQUHKQDWKTO-UHFFFAOYSA-N
XLogP4.34
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 ≤ 54.34
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-(2-bromo-3,3,3-trifluoropropoxy)-4-fluorobenzene
CID 64756891
4,4,4-trifluoro-1-(4-propylphenoxy)butan-2-ol
CID 167828364
3,3-dimethyl-1-(4-propylphenoxy)butan-2-amine
CID 62548208
N-methyl-1-(4-propylphenoxy)pentan-2-amine
CID 62548560
N-ethyl-2-methyl-3-(4-propylphenoxy)propan-1-amine
CID 62549610
2-(4-ethylphenoxy)-1-(4-propylphenyl)ethanamine
CID 43094130
1-cyclopropyl-2-(4-propylphenoxy)ethanol
CID 63908083
1-(ethylamino)-3-(4-propylphenoxy)propan-2-ol
CID 62548727
1,2,3-trifluoro-5-[[4-(4-propylphenyl)phenoxy]methyl]benzene
CID 90411734
1-bromo-2,4-difluoro-3-[(4-propylphenoxy)methyl]benzene
CID 106269980
2-methyl-N-propyl-3-(4-propylphenoxy)propan-1-amine
CID 62549611
1,1,1-trifluoro-2-(4-propylphenoxy)pentan-3-amine
CID 62548031

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3,3,3-trifluoropropoxy)-4-propylbenzene?
The IUPAC name of 1-(2-bromo-3,3,3-trifluoropropoxy)-4-propylbenzene (CID 64757902) is 1-(2-bromo-3,3,3-trifluoropropoxy)-4-propylbenzene.
What is the SMILES notation for 1-(2-bromo-3,3,3-trifluoropropoxy)-4-propylbenzene?
The canonical SMILES for 1-(2-bromo-3,3,3-trifluoropropoxy)-4-propylbenzene is CCCc1ccc(OCC(Br)C(F)(F)F)cc1.
What is the InChIKey of 1-(2-bromo-3,3,3-trifluoropropoxy)-4-propylbenzene?
The InChIKey is NSANQUHKQDWKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3O/c1-2-3-9-4-6-10(7-5-9)17-8-11(13)12(14,15)16/h4-7,11H,2-3,8H2,1H3.
What are the key properties of 1-(2-bromo-3,3,3-trifluoropropoxy)-4-propylbenzene?
1-(2-bromo-3,3,3-trifluoropropoxy)-4-propylbenzene has a molecular weight of 311.14 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3,3,3-trifluoropropoxy)-4-propylbenzene is sourced from PubChem (CID 64757902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).