N-buta-1,3-dien-2-yl-4-fluoro-N-[1-(oxan-4-yl)propyl]aniline

C18H24FNO — CID 163656774

IUPACN-buta-1,3-dien-2-yl-4-fluoro-N-[1-(oxan-4-yl)propyl]aniline
SMILESC=CC(=C)N(c1ccc(F)cc1)C(CC)C1CCOCC1
InChIInChI=1S/C18H24FNO/c1-4-14(3)20(17-8-6-16(19)7-9-17)18(5-2)15-10-12-21-13-11-15/h4,6-9,15,18H,1,3,5,10-13H2,2H3
InChIKeyIQXADCJBELCCGQ-UHFFFAOYSA-N
MW289.39 g/mol
LogP4.54
Rot. Bonds6

About N-buta-1,3-dien-2-yl-4-fluoro-N-[1-(oxan-4-yl)propyl]aniline

N-buta-1,3-dien-2-yl-4-fluoro-N-[1-(oxan-4-yl)propyl]aniline (PubChem CID 163656774) has the molecular formula C18H24FNO and a molecular weight of 289.39 g/mol. Its IUPAC name is N-buta-1,3-dien-2-yl-4-fluoro-N-[1-(oxan-4-yl)propyl]aniline.

Molecular Properties

Compound NameN-buta-1,3-dien-2-yl-4-fluoro-N-[1-(oxan-4-yl)propyl]aniline
PubChem CID163656774
Molecular FormulaC18H24FNO
Molecular Weight289.39 g/mol
Exact Mass289.18
IUPAC NameN-buta-1,3-dien-2-yl-4-fluoro-N-[1-(oxan-4-yl)propyl]aniline
SMILESC=CC(=C)N(c1ccc(F)cc1)C(CC)C1CCOCC1
InChIInChI=1S/C18H24FNO/c1-4-14(3)20(17-8-6-16(19)7-9-17)18(5-2)15-10-12-21-13-11-15/h4,6-9,15,18H,1,3,5,10-13H2,2H3
InChIKeyIQXADCJBELCCGQ-UHFFFAOYSA-N
XLogP4.54
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.39
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-buta-1,3-dien-2-yl-4-fluoro-N-[1-(oxan-4-yl)propyl]aniline?
The IUPAC name of N-buta-1,3-dien-2-yl-4-fluoro-N-[1-(oxan-4-yl)propyl]aniline (CID 163656774) is N-buta-1,3-dien-2-yl-4-fluoro-N-[1-(oxan-4-yl)propyl]aniline.
What is the SMILES notation for N-buta-1,3-dien-2-yl-4-fluoro-N-[1-(oxan-4-yl)propyl]aniline?
The canonical SMILES for N-buta-1,3-dien-2-yl-4-fluoro-N-[1-(oxan-4-yl)propyl]aniline is C=CC(=C)N(c1ccc(F)cc1)C(CC)C1CCOCC1.
What is the InChIKey of N-buta-1,3-dien-2-yl-4-fluoro-N-[1-(oxan-4-yl)propyl]aniline?
The InChIKey is IQXADCJBELCCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FNO/c1-4-14(3)20(17-8-6-16(19)7-9-17)18(5-2)15-10-12-21-13-11-15/h4,6-9,15,18H,1,3,5,10-13H2,2H3.
What are the key properties of N-buta-1,3-dien-2-yl-4-fluoro-N-[1-(oxan-4-yl)propyl]aniline?
N-buta-1,3-dien-2-yl-4-fluoro-N-[1-(oxan-4-yl)propyl]aniline has a molecular weight of 289.39 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-buta-1,3-dien-2-yl-4-fluoro-N-[1-(oxan-4-yl)propyl]aniline is sourced from PubChem (CID 163656774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).