5-(4-fluorobut-1-ynyl)-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride

C16H18F2N2O — CID 145199700

IUPAC5-(4-fluorobut-1-ynyl)-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride
SMILES[H]/N=C(\F)c1cc(C#CCCF)ccc1NC1CCCCO1
InChIInChI=1S/C16H18F2N2O/c17-9-3-1-5-12-7-8-14(13(11-12)16(18)19)20-15-6-2-4-10-21-15/h7-8,11,15,19-20H,2-4,6,9-10H2/b19-16-
InChIKeyBXNQNSLOSYNNGN-MNDPQUGUSA-N
MW292.33 g/mol
LogP3.63
Rot. Bonds4

About 5-(4-fluorobut-1-ynyl)-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride

5-(4-fluorobut-1-ynyl)-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride (PubChem CID 145199700) has the molecular formula C16H18F2N2O and a molecular weight of 292.33 g/mol. Its IUPAC name is 5-(4-fluorobut-1-ynyl)-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride.

Molecular Properties

Compound Name5-(4-fluorobut-1-ynyl)-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride
PubChem CID145199700
Molecular FormulaC16H18F2N2O
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name5-(4-fluorobut-1-ynyl)-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride
SMILES[H]/N=C(\F)c1cc(C#CCCF)ccc1NC1CCCCO1
InChIInChI=1S/C16H18F2N2O/c17-9-3-1-5-12-7-8-14(13(11-12)16(18)19)20-15-6-2-4-10-21-15/h7-8,11,15,19-20H,2-4,6,9-10H2/b19-16-
InChIKeyBXNQNSLOSYNNGN-MNDPQUGUSA-N
XLogP3.63
TPSA45.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-N-benzyl-2-fluoro-5-methanimidoyl-4-N-(oxan-2-yl)benzene-1,4-diamine
CID 139365786
N-(3,5-difluoro-2-methanimidoylphenyl)oxan-2-amine
CID 139376476
2-(Oxan-2-ylamino)-5-[2-(trimethyl-lambda4-sulfanyl)ethynyl]benzenecarboximidoyl fluoride
CID 145199593
5-But-1-ynyl-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride
CID 145199599
5-(4-Hydroxybut-1-ynyl)-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride
CID 145199654
2-(Oxan-2-ylamino)-5-(4,4,4-trifluorobut-1-ynyl)benzenecarboximidoyl fluoride
CID 145199895
5-But-1-ynyl-4-fluoro-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride
CID 145199902
N-(4-but-1-ynyl-2-fluoro-6-methanimidoylphenyl)oxan-2-amine
CID 145199931
5-But-1-ynyl-3-fluoro-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride
CID 145199951
4-N-[3-(difluoromethyl)phenyl]-2-methanimidoyl-5-(3-methylbut-1-ynyl)-1-N-(oxan-2-yl)benzene-1,4-diamine
CID 153565115
2-(2-Trimethylsilylethoxymethylamino)-5-(2-trimethylsilylethynyl)benzenecarboximidoyl fluoride
CID 154620208
5-(4,4,4-Trifluorobut-1-ynyl)-2-(2-trimethylsilylethoxymethylamino)benzenecarboximidoyl fluoride
CID 154620218

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorobut-1-ynyl)-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride?
The IUPAC name of 5-(4-fluorobut-1-ynyl)-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride (CID 145199700) is 5-(4-fluorobut-1-ynyl)-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride.
What is the SMILES notation for 5-(4-fluorobut-1-ynyl)-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride?
The canonical SMILES for 5-(4-fluorobut-1-ynyl)-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride is [H]/N=C(\F)c1cc(C#CCCF)ccc1NC1CCCCO1.
What is the InChIKey of 5-(4-fluorobut-1-ynyl)-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride?
The InChIKey is BXNQNSLOSYNNGN-MNDPQUGUSA-N. The full InChI is InChI=1S/C16H18F2N2O/c17-9-3-1-5-12-7-8-14(13(11-12)16(18)19)20-15-6-2-4-10-21-15/h7-8,11,15,19-20H,2-4,6,9-10H2/b19-16-.
What are the key properties of 5-(4-fluorobut-1-ynyl)-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride?
5-(4-fluorobut-1-ynyl)-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride has a molecular weight of 292.33 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorobut-1-ynyl)-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride is sourced from PubChem (CID 145199700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).