4-(2-ethylhexoxymethyl)-3-fluorobenzonitrile

C16H22FNO — CID 43128128

IUPAC4-(2-ethylhexoxymethyl)-3-fluorobenzonitrile
SMILESCCCCC(CC)COCc1ccc(C#N)cc1F
InChIInChI=1S/C16H22FNO/c1-3-5-6-13(4-2)11-19-12-15-8-7-14(10-18)9-16(15)17/h7-9,13H,3-6,11-12H2,1-2H3
InChIKeyBISCTFNCTSBDKK-UHFFFAOYSA-N
MW263.36 g/mol
LogP4.43
Rot. Bonds8

About 4-(2-ethylhexoxymethyl)-3-fluorobenzonitrile

4-(2-ethylhexoxymethyl)-3-fluorobenzonitrile (PubChem CID 43128128) has the molecular formula C16H22FNO and a molecular weight of 263.36 g/mol. Its IUPAC name is 4-(2-ethylhexoxymethyl)-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-(2-ethylhexoxymethyl)-3-fluorobenzonitrile
PubChem CID43128128
Molecular FormulaC16H22FNO
Molecular Weight263.36 g/mol
Exact Mass263.17
IUPAC Name4-(2-ethylhexoxymethyl)-3-fluorobenzonitrile
SMILESCCCCC(CC)COCc1ccc(C#N)cc1F
InChIInChI=1S/C16H22FNO/c1-3-5-6-13(4-2)11-19-12-15-8-7-14(10-18)9-16(15)17/h7-9,13H,3-6,11-12H2,1-2H3
InChIKeyBISCTFNCTSBDKK-UHFFFAOYSA-N
XLogP4.43
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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1-[(4-cyano-2-fluorophenyl)methoxy]henicosan-2-yl dihydrogen phosphate
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4-(difluoromethoxymethyl)-3-fluorobenzonitrile
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3-fluoro-4-[(hexan-2-ylamino)methyl]benzonitrile
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3-fluoro-4-(propan-2-yloxymethyl)benzonitrile
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3-bromo-4-(2-ethylhexoxy)benzonitrile
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3-bromo-4-(2-ethylhexoxymethyl)aniline
CID 54918608
1-bromo-3-(2-ethylhexoxymethyl)-2,4-difluorobenzene
CID 114166530
4-fluoro-3-(octoxymethyl)benzonitrile
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1-[3-bromo-4-(2-ethylhexoxymethyl)phenyl]-N-methylmethanamine
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2-(2-ethylhexoxymethyl)-5-fluorobenzenecarboximidamide
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4-[[ethyl(2-ethylbutyl)amino]methyl]-3-fluorobenzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylhexoxymethyl)-3-fluorobenzonitrile?
The IUPAC name of 4-(2-ethylhexoxymethyl)-3-fluorobenzonitrile (CID 43128128) is 4-(2-ethylhexoxymethyl)-3-fluorobenzonitrile.
What is the SMILES notation for 4-(2-ethylhexoxymethyl)-3-fluorobenzonitrile?
The canonical SMILES for 4-(2-ethylhexoxymethyl)-3-fluorobenzonitrile is CCCCC(CC)COCc1ccc(C#N)cc1F.
What is the InChIKey of 4-(2-ethylhexoxymethyl)-3-fluorobenzonitrile?
The InChIKey is BISCTFNCTSBDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO/c1-3-5-6-13(4-2)11-19-12-15-8-7-14(10-18)9-16(15)17/h7-9,13H,3-6,11-12H2,1-2H3.
What are the key properties of 4-(2-ethylhexoxymethyl)-3-fluorobenzonitrile?
4-(2-ethylhexoxymethyl)-3-fluorobenzonitrile has a molecular weight of 263.36 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylhexoxymethyl)-3-fluorobenzonitrile is sourced from PubChem (CID 43128128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).