1-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-2-methylnaphthalene

C16H16BrF3O — CID 103211310

IUPAC1-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-2-methylnaphthalene
SMILESCc1ccc2ccccc2c1C(Br)CCOCC(F)(F)F
InChIInChI=1S/C16H16BrF3O/c1-11-6-7-12-4-2-3-5-13(12)15(11)14(17)8-9-21-10-16(18,19)20/h2-7,14H,8-10H2,1H3
InChIKeyGPLHLXXOWGWKEW-UHFFFAOYSA-N
MW361.20 g/mol
LogP5.55
Rot. Bonds5

About 1-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-2-methylnaphthalene

1-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-2-methylnaphthalene (PubChem CID 103211310) has the molecular formula C16H16BrF3O and a molecular weight of 361.20 g/mol. Its IUPAC name is 1-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-2-methylnaphthalene.

Molecular Properties

Compound Name1-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-2-methylnaphthalene
PubChem CID103211310
Molecular FormulaC16H16BrF3O
Molecular Weight361.20 g/mol
Exact Mass360.03
IUPAC Name1-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-2-methylnaphthalene
SMILESCc1ccc2ccccc2c1C(Br)CCOCC(F)(F)F
InChIInChI=1S/C16H16BrF3O/c1-11-6-7-12-4-2-3-5-13(12)15(11)14(17)8-9-21-10-16(18,19)20/h2-7,14H,8-10H2,1H3
InChIKeyGPLHLXXOWGWKEW-UHFFFAOYSA-N
XLogP5.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.20
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-4-methylnaphthalene
CID 103211157
1-(1-chloro-4,4,4-trifluorobutyl)-2-methylnaphthalene
CID 81432520
2,2,3,3,3-pentafluoro-1-(2-methylnaphthalen-1-yl)propan-1-ol
CID 81431477
1-[1-bromo-2-(2-fluorophenyl)ethyl]-2-methylnaphthalene
CID 81430334
(1R)-2,2,2-trifluoro-1-(2-methylnaphthalen-1-yl)ethanol
CID 14810052
1-(1-bromo-2-cyclopropylethyl)-2-methylnaphthalene
CID 81432823
1-(1-bromo-2-methylbutyl)-2-methylnaphthalene
CID 81431739
1-(2-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-ol
CID 55095136
ethane;2-methyl-1-propan-2-ylnaphthalene
CID 144871891
1-isoquinolin-4-yl-3-(2,2,2-trifluoroethoxy)propan-1-ol
CID 103147546
1-(2,3-difluoro-4-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 107513932
1-[bromo-(4-methoxyphenyl)methyl]-2-methylnaphthalene
CID 81429056

Frequently Asked Questions

What is the IUPAC name of 1-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-2-methylnaphthalene?
The IUPAC name of 1-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-2-methylnaphthalene (CID 103211310) is 1-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-2-methylnaphthalene.
What is the SMILES notation for 1-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-2-methylnaphthalene?
The canonical SMILES for 1-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-2-methylnaphthalene is Cc1ccc2ccccc2c1C(Br)CCOCC(F)(F)F.
What is the InChIKey of 1-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-2-methylnaphthalene?
The InChIKey is GPLHLXXOWGWKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF3O/c1-11-6-7-12-4-2-3-5-13(12)15(11)14(17)8-9-21-10-16(18,19)20/h2-7,14H,8-10H2,1H3.
What are the key properties of 1-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-2-methylnaphthalene?
1-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-2-methylnaphthalene has a molecular weight of 361.20 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-2-methylnaphthalene is sourced from PubChem (CID 103211310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).