2-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]naphthalene

C16H16BrF3O — CID 164667454

IUPAC2-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]naphthalene
SMILESFC(F)(F)C(OCCCCBr)c1ccc2ccccc2c1
InChIInChI=1S/C16H16BrF3O/c17-9-3-4-10-21-15(16(18,19)20)14-8-7-12-5-1-2-6-13(12)11-14/h1-2,5-8,11,15H,3-4,9-10H2
InChIKeyPHJCPVMOBIZPQV-UHFFFAOYSA-N
MW361.20 g/mol
LogP5.63
Rot. Bonds6

About 2-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]naphthalene

2-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]naphthalene (PubChem CID 164667454) has the molecular formula C16H16BrF3O and a molecular weight of 361.20 g/mol. Its IUPAC name is 2-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]naphthalene.

Molecular Properties

Compound Name2-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]naphthalene
PubChem CID164667454
Molecular FormulaC16H16BrF3O
Molecular Weight361.20 g/mol
Exact Mass360.03
IUPAC Name2-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]naphthalene
SMILESFC(F)(F)C(OCCCCBr)c1ccc2ccccc2c1
InChIInChI=1S/C16H16BrF3O/c17-9-3-4-10-21-15(16(18,19)20)14-8-7-12-5-1-2-6-13(12)11-14/h1-2,5-8,11,15H,3-4,9-10H2
InChIKeyPHJCPVMOBIZPQV-UHFFFAOYSA-N
XLogP5.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.20
LogP ≤ 55.63
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

2-(Naphthalen-2-yl)oxirane
CID 30333
9-Anthryloxirane
CID 43720
1a,9a-Dihydrophenanthro(1,2-b)oxirene
CID 148323
1a,9c-Dihydrophenanthro(3,4-b)oxirene
CID 148324
Pyrene-1,2-oxide
CID 9543286
2-Naphthalen-1-yloxetane
CID 18412934
9-Phenanthryloxirane
CID 147532
2-(3,3-Difluoro-1-methoxypropyl)naphthalene
CID 132514348
3,4-Bis[(4-fluorophenyl)selanyl]-2-naphthalen-2-yl-2,5-dihydrofuran
CID 154711892
Anthracene 1,2-oxide
CID 125832
1-(4-(Trifluoromethyl)phenyl)isochroman
CID 10945762
2-(Trifluoromethoxymethyl)naphthalene
CID 23627160

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]naphthalene?
The IUPAC name of 2-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]naphthalene (CID 164667454) is 2-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]naphthalene.
What is the SMILES notation for 2-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]naphthalene?
The canonical SMILES for 2-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]naphthalene is FC(F)(F)C(OCCCCBr)c1ccc2ccccc2c1.
What is the InChIKey of 2-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]naphthalene?
The InChIKey is PHJCPVMOBIZPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF3O/c17-9-3-4-10-21-15(16(18,19)20)14-8-7-12-5-1-2-6-13(12)11-14/h1-2,5-8,11,15H,3-4,9-10H2.
What are the key properties of 2-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]naphthalene?
2-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]naphthalene has a molecular weight of 361.20 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]naphthalene is sourced from PubChem (CID 164667454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).