1-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-4-methylnaphthalene

C16H16BrF3O — CID 103211157

IUPAC1-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-4-methylnaphthalene
SMILESCc1ccc(C(Br)CCOCC(F)(F)F)c2ccccc12
InChIInChI=1S/C16H16BrF3O/c1-11-6-7-14(13-5-3-2-4-12(11)13)15(17)8-9-21-10-16(18,19)20/h2-7,15H,8-10H2,1H3
InChIKeyFLSPPDHQLFFNKX-UHFFFAOYSA-N
MW361.20 g/mol
LogP5.55
Rot. Bonds5

About 1-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-4-methylnaphthalene

1-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-4-methylnaphthalene (PubChem CID 103211157) 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]-4-methylnaphthalene.

Molecular Properties

Compound Name1-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-4-methylnaphthalene
PubChem CID103211157
Molecular FormulaC16H16BrF3O
Molecular Weight361.20 g/mol
Exact Mass360.03
IUPAC Name1-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-4-methylnaphthalene
SMILESCc1ccc(C(Br)CCOCC(F)(F)F)c2ccccc12
InChIInChI=1S/C16H16BrF3O/c1-11-6-7-14(13-5-3-2-4-12(11)13)15(17)8-9-21-10-16(18,19)20/h2-7,15H,8-10H2,1H3
InChIKeyFLSPPDHQLFFNKX-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]-2-methylnaphthalene
CID 103211310
1-(2,3-difluoro-4-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 107513932
2-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-4-chloro-1-methoxybenzene
CID 103211396
1-(2,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103147960
[1-(2-methoxy-3,4-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propyl]hydrazine
CID 103436191
1-(2-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-ol
CID 55095136
2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,4-dimethylbenzene
CID 103210607
1-(difluoromethyl)-4-methylnaphthalene
CID 53408199
(1S)-3-fluoro-1-(4-methylnaphthalen-1-yl)propan-1-amine;hydrochloride
CID 171228539
1-[2-(chloromethyl)-4-(2,2,2-trifluoroethoxy)butyl]-2-methylbenzene
CID 66048153
1-(2-chloro-4,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103207867
1-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-4-methoxy-2-methylbenzene
CID 103210577

Frequently Asked Questions

What is the IUPAC name of 1-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-4-methylnaphthalene?
The IUPAC name of 1-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-4-methylnaphthalene (CID 103211157) is 1-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-4-methylnaphthalene.
What is the SMILES notation for 1-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-4-methylnaphthalene?
The canonical SMILES for 1-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-4-methylnaphthalene is Cc1ccc(C(Br)CCOCC(F)(F)F)c2ccccc12.
What is the InChIKey of 1-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-4-methylnaphthalene?
The InChIKey is FLSPPDHQLFFNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF3O/c1-11-6-7-14(13-5-3-2-4-12(11)13)15(17)8-9-21-10-16(18,19)20/h2-7,15H,8-10H2,1H3.
What are the key properties of 1-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-4-methylnaphthalene?
1-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-4-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]-4-methylnaphthalene is sourced from PubChem (CID 103211157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).