4-[(1-phenylethylamino)methyl]cyclohexa-2,4-diene-1-carbonyl fluoride

C16H18FNO — CID 154977077

IUPAC4-[(1-phenylethylamino)methyl]cyclohexa-2,4-diene-1-carbonyl fluoride
SMILESCC(NCC1=CCC(C(=O)F)C=C1)c1ccccc1
InChIInChI=1S/C16H18FNO/c1-12(14-5-3-2-4-6-14)18-11-13-7-9-15(10-8-13)16(17)19/h2-9,12,15,18H,10-11H2,1H3
InChIKeyPDFNFDNEZQUZBV-UHFFFAOYSA-N
MW259.32 g/mol
LogP3.34
Rot. Bonds5

About 4-[(1-phenylethylamino)methyl]cyclohexa-2,4-diene-1-carbonyl fluoride

4-[(1-phenylethylamino)methyl]cyclohexa-2,4-diene-1-carbonyl fluoride (PubChem CID 154977077) has the molecular formula C16H18FNO and a molecular weight of 259.32 g/mol. Its IUPAC name is 4-[(1-phenylethylamino)methyl]cyclohexa-2,4-diene-1-carbonyl fluoride.

Molecular Properties

Compound Name4-[(1-phenylethylamino)methyl]cyclohexa-2,4-diene-1-carbonyl fluoride
PubChem CID154977077
Molecular FormulaC16H18FNO
Molecular Weight259.32 g/mol
Exact Mass259.14
IUPAC Name4-[(1-phenylethylamino)methyl]cyclohexa-2,4-diene-1-carbonyl fluoride
SMILESCC(NCC1=CCC(C(=O)F)C=C1)c1ccccc1
InChIInChI=1S/C16H18FNO/c1-12(14-5-3-2-4-6-14)18-11-13-7-9-15(10-8-13)16(17)19/h2-9,12,15,18H,10-11H2,1H3
InChIKeyPDFNFDNEZQUZBV-UHFFFAOYSA-N
XLogP3.34
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.32
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S)-N-[(4-cyclopropylphenyl)methyl]-1-phenylethanamine
CID 81351295
2-phenyl-3-[[(1R)-1-phenylethyl]amino]propanoic acid
CID 78996615
N-benzyl-1-(4-propan-2-ylphenyl)ethanamine
CID 43177533
2-[(1-phenylethylamino)methyl]phenol
CID 3669487
(1S)-N-benzyl-1-phenylethanamine;sulfane
CID 157387061
3-(1-phenylethylamino)propanoic acid
CID 2826777
N-[(1R)-1-phenylethyl]-2-[[(1R)-1-phenylethyl]amino]acetamide
CID 7046108
N,N'-bis[(1R)-1-phenylethyl]propane-1,3-diamine
CID 12964090
2-[[(1R)-1-phenylethyl]amino]-1-piperidin-1-ylethanone
CID 28564943
5-methyl-4-[(1-phenylethylamino)methyl]furan-2-carboxylic acid
CID 103230800
N-[(4-fluorophenyl)methyl]-1-phenylethanamine
CID 2758971
methyl 2-[[[(1S)-1-phenylethyl]amino]methyl]benzoate
CID 81351010

Frequently Asked Questions

What is the IUPAC name of 4-[(1-phenylethylamino)methyl]cyclohexa-2,4-diene-1-carbonyl fluoride?
The IUPAC name of 4-[(1-phenylethylamino)methyl]cyclohexa-2,4-diene-1-carbonyl fluoride (CID 154977077) is 4-[(1-phenylethylamino)methyl]cyclohexa-2,4-diene-1-carbonyl fluoride.
What is the SMILES notation for 4-[(1-phenylethylamino)methyl]cyclohexa-2,4-diene-1-carbonyl fluoride?
The canonical SMILES for 4-[(1-phenylethylamino)methyl]cyclohexa-2,4-diene-1-carbonyl fluoride is CC(NCC1=CCC(C(=O)F)C=C1)c1ccccc1.
What is the InChIKey of 4-[(1-phenylethylamino)methyl]cyclohexa-2,4-diene-1-carbonyl fluoride?
The InChIKey is PDFNFDNEZQUZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO/c1-12(14-5-3-2-4-6-14)18-11-13-7-9-15(10-8-13)16(17)19/h2-9,12,15,18H,10-11H2,1H3.
What are the key properties of 4-[(1-phenylethylamino)methyl]cyclohexa-2,4-diene-1-carbonyl fluoride?
4-[(1-phenylethylamino)methyl]cyclohexa-2,4-diene-1-carbonyl fluoride has a molecular weight of 259.32 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-phenylethylamino)methyl]cyclohexa-2,4-diene-1-carbonyl fluoride is sourced from PubChem (CID 154977077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).