4-bromo-2-fluoro-1-(heptoxymethyl)benzene

C14H20BrFO — CID 63457543

IUPAC4-bromo-2-fluoro-1-(heptoxymethyl)benzene
SMILESCCCCCCCOCc1ccc(Br)cc1F
InChIInChI=1S/C14H20BrFO/c1-2-3-4-5-6-9-17-11-12-7-8-13(15)10-14(12)16/h7-8,10H,2-6,9,11H2,1H3
InChIKeyACHOGIQSIVEABR-UHFFFAOYSA-N
MW303.21 g/mol
LogP5.08
Rot. Bonds8

About 4-bromo-2-fluoro-1-(heptoxymethyl)benzene

4-bromo-2-fluoro-1-(heptoxymethyl)benzene (PubChem CID 63457543) has the molecular formula C14H20BrFO and a molecular weight of 303.21 g/mol. Its IUPAC name is 4-bromo-2-fluoro-1-(heptoxymethyl)benzene.

Molecular Properties

Compound Name4-bromo-2-fluoro-1-(heptoxymethyl)benzene
PubChem CID63457543
Molecular FormulaC14H20BrFO
Molecular Weight303.21 g/mol
Exact Mass302.07
IUPAC Name4-bromo-2-fluoro-1-(heptoxymethyl)benzene
SMILESCCCCCCCOCc1ccc(Br)cc1F
InChIInChI=1S/C14H20BrFO/c1-2-3-4-5-6-9-17-11-12-7-8-13(15)10-14(12)16/h7-8,10H,2-6,9,11H2,1H3
InChIKeyACHOGIQSIVEABR-UHFFFAOYSA-N
XLogP5.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.21
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 164578261
5-fluoro-2-(hexoxymethyl)aniline
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[5-fluoro-2-(hexoxymethyl)phenyl]methanamine
CID 63289474
1-bromo-3-fluoro-5-(octoxymethyl)benzene
CID 79702505
1-bromo-3-fluoro-5-(heptoxymethyl)benzene
CID 79701684
4-fluoro-2-(octoxymethyl)aniline
CID 43382254
4-bromo-2-fluoro-1-(pentan-2-yloxymethyl)benzene
CID 102983194
N-[(4-bromo-2-fluorophenyl)methyl]-3-ethoxypropan-1-amine
CID 43242817
4-fluoro-3-(octoxymethyl)benzonitrile
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4-(hexadecoxymethyl)benzene-1,3-diamine
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-1-(heptoxymethyl)benzene?
The IUPAC name of 4-bromo-2-fluoro-1-(heptoxymethyl)benzene (CID 63457543) is 4-bromo-2-fluoro-1-(heptoxymethyl)benzene.
What is the SMILES notation for 4-bromo-2-fluoro-1-(heptoxymethyl)benzene?
The canonical SMILES for 4-bromo-2-fluoro-1-(heptoxymethyl)benzene is CCCCCCCOCc1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-2-fluoro-1-(heptoxymethyl)benzene?
The InChIKey is ACHOGIQSIVEABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFO/c1-2-3-4-5-6-9-17-11-12-7-8-13(15)10-14(12)16/h7-8,10H,2-6,9,11H2,1H3.
What are the key properties of 4-bromo-2-fluoro-1-(heptoxymethyl)benzene?
4-bromo-2-fluoro-1-(heptoxymethyl)benzene has a molecular weight of 303.21 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-1-(heptoxymethyl)benzene is sourced from PubChem (CID 63457543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).