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

C16H17BrF2O — CID 164667816

IUPAC2-[1-(4-bromobutoxy)-2,2-difluoroethyl]naphthalene
SMILESFC(F)C(OCCCCBr)c1ccc2ccccc2c1
InChIInChI=1S/C16H17BrF2O/c17-9-3-4-10-20-15(16(18)19)14-8-7-12-5-1-2-6-13(12)11-14/h1-2,5-8,11,15-16H,3-4,9-10H2
InChIKeyFMTQAYSPICZACT-UHFFFAOYSA-N
MW343.21 g/mol
LogP5.34
Rot. Bonds7

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

2-[1-(4-bromobutoxy)-2,2-difluoroethyl]naphthalene (PubChem CID 164667816) has the molecular formula C16H17BrF2O and a molecular weight of 343.21 g/mol. Its IUPAC name is 2-[1-(4-bromobutoxy)-2,2-difluoroethyl]naphthalene.

Molecular Properties

Compound Name2-[1-(4-bromobutoxy)-2,2-difluoroethyl]naphthalene
PubChem CID164667816
Molecular FormulaC16H17BrF2O
Molecular Weight343.21 g/mol
Exact Mass342.04
IUPAC Name2-[1-(4-bromobutoxy)-2,2-difluoroethyl]naphthalene
SMILESFC(F)C(OCCCCBr)c1ccc2ccccc2c1
InChIInChI=1S/C16H17BrF2O/c17-9-3-4-10-20-15(16(18)19)14-8-7-12-5-1-2-6-13(12)11-14/h1-2,5-8,11,15-16H,3-4,9-10H2
InChIKeyFMTQAYSPICZACT-UHFFFAOYSA-N
XLogP5.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.21
LogP ≤ 55.34
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-difluoroethyl]naphthalene?
The IUPAC name of 2-[1-(4-bromobutoxy)-2,2-difluoroethyl]naphthalene (CID 164667816) is 2-[1-(4-bromobutoxy)-2,2-difluoroethyl]naphthalene.
What is the SMILES notation for 2-[1-(4-bromobutoxy)-2,2-difluoroethyl]naphthalene?
The canonical SMILES for 2-[1-(4-bromobutoxy)-2,2-difluoroethyl]naphthalene is FC(F)C(OCCCCBr)c1ccc2ccccc2c1.
What is the InChIKey of 2-[1-(4-bromobutoxy)-2,2-difluoroethyl]naphthalene?
The InChIKey is FMTQAYSPICZACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrF2O/c17-9-3-4-10-20-15(16(18)19)14-8-7-12-5-1-2-6-13(12)11-14/h1-2,5-8,11,15-16H,3-4,9-10H2.
What are the key properties of 2-[1-(4-bromobutoxy)-2,2-difluoroethyl]naphthalene?
2-[1-(4-bromobutoxy)-2,2-difluoroethyl]naphthalene has a molecular weight of 343.21 g/mol, XLogP of 5.34, 7 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-difluoroethyl]naphthalene is sourced from PubChem (CID 164667816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).