N-(2-fluoro-3-hexylphenyl)formamide;2-methylpropanal;2-methylpropane

C21H36FNO2 — CID 170951670

IUPACN-(2-fluoro-3-hexylphenyl)formamide;2-methylpropanal;2-methylpropane
SMILESCC(C)C.CC(C)C=O.CCCCCCc1cccc(NC=O)c1F
InChIInChI=1S/C13H18FNO.C4H8O.C4H10/c1-2-3-4-5-7-11-8-6-9-12(13(11)14)15-10-16;1-4(2)3-5;1-4(2)3/h6,8-10H,2-5,7H2,1H3,(H,15,16);3-4H,1-2H3;4H,1-3H3
InChIKeyVCSVOOYFPKXYGM-UHFFFAOYSA-N
MW353.52 g/mol
LogP6.02
Rot. Bonds8

About N-(2-fluoro-3-hexylphenyl)formamide;2-methylpropanal;2-methylpropane

N-(2-fluoro-3-hexylphenyl)formamide;2-methylpropanal;2-methylpropane (PubChem CID 170951670) has the molecular formula C21H36FNO2 and a molecular weight of 353.52 g/mol. Its IUPAC name is N-(2-fluoro-3-hexylphenyl)formamide;2-methylpropanal;2-methylpropane.

Molecular Properties

Compound NameN-(2-fluoro-3-hexylphenyl)formamide;2-methylpropanal;2-methylpropane
PubChem CID170951670
Molecular FormulaC21H36FNO2
Molecular Weight353.52 g/mol
Exact Mass353.27
IUPAC NameN-(2-fluoro-3-hexylphenyl)formamide;2-methylpropanal;2-methylpropane
SMILESCC(C)C.CC(C)C=O.CCCCCCc1cccc(NC=O)c1F
InChIInChI=1S/C13H18FNO.C4H8O.C4H10/c1-2-3-4-5-7-11-8-6-9-12(13(11)14)15-10-16;1-4(2)3-5;1-4(2)3/h6,8-10H,2-5,7H2,1H3,(H,15,16);3-4H,1-2H3;4H,1-3H3
InChIKeyVCSVOOYFPKXYGM-UHFFFAOYSA-N
XLogP6.02
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.52
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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2-(2-fluoro-3-pentylphenyl)acetic acid
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CID 173291689
N-[2-hydroxy-3-(4-nonyl-1,2-oxazol-3-yl)phenyl]formamide
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CID 89444406
8-[2-fluoro-3-(2-methylbutylamino)phenyl]-2-methyloctan-3-one
CID 170201307
1,2-di(undecyl)benzene
CID 3019479
1-nonyl-2-pentylbenzene
CID 54050070
1-dodecyl-2-hexylbenzene
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1-hexadecyl-2-pentylbenzene
CID 53438584

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-3-hexylphenyl)formamide;2-methylpropanal;2-methylpropane?
The IUPAC name of N-(2-fluoro-3-hexylphenyl)formamide;2-methylpropanal;2-methylpropane (CID 170951670) is N-(2-fluoro-3-hexylphenyl)formamide;2-methylpropanal;2-methylpropane.
What is the SMILES notation for N-(2-fluoro-3-hexylphenyl)formamide;2-methylpropanal;2-methylpropane?
The canonical SMILES for N-(2-fluoro-3-hexylphenyl)formamide;2-methylpropanal;2-methylpropane is CC(C)C.CC(C)C=O.CCCCCCc1cccc(NC=O)c1F.
What is the InChIKey of N-(2-fluoro-3-hexylphenyl)formamide;2-methylpropanal;2-methylpropane?
The InChIKey is VCSVOOYFPKXYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO.C4H8O.C4H10/c1-2-3-4-5-7-11-8-6-9-12(13(11)14)15-10-16;1-4(2)3-5;1-4(2)3/h6,8-10H,2-5,7H2,1H3,(H,15,16);3-4H,1-2H3;4H,1-3H3.
What are the key properties of N-(2-fluoro-3-hexylphenyl)formamide;2-methylpropanal;2-methylpropane?
N-(2-fluoro-3-hexylphenyl)formamide;2-methylpropanal;2-methylpropane has a molecular weight of 353.52 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-3-hexylphenyl)formamide;2-methylpropanal;2-methylpropane is sourced from PubChem (CID 170951670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).