N-[(4-fluoro-7-methylcyclohepta-1,4,6-trien-1-yl)methyl]-N-[2-[(Z)-prop-1-enyl]iminoethyl]formamide

C15H19FN2O — CID 167034519

IUPACN-[(4-fluoro-7-methylcyclohepta-1,4,6-trien-1-yl)methyl]-N-[2-[(Z)-prop-1-enyl]iminoethyl]formamide
SMILESC/C=C\N=C\CN(C=O)CC1=CCC(F)=CC=C1C
InChIInChI=1S/C15H19FN2O/c1-3-8-17-9-10-18(12-19)11-14-5-7-15(16)6-4-13(14)2/h3-6,8-9,12H,7,10-11H2,1-2H3/b8-3-,17-9+
InChIKeyXYMASSYEBHMBKB-JFYVMSQGSA-N
MW262.33 g/mol
LogP3.18
Rot. Bonds6

About N-[(4-fluoro-7-methylcyclohepta-1,4,6-trien-1-yl)methyl]-N-[2-[(Z)-prop-1-enyl]iminoethyl]formamide

N-[(4-fluoro-7-methylcyclohepta-1,4,6-trien-1-yl)methyl]-N-[2-[(Z)-prop-1-enyl]iminoethyl]formamide (PubChem CID 167034519) has the molecular formula C15H19FN2O and a molecular weight of 262.33 g/mol. Its IUPAC name is N-[(4-fluoro-7-methylcyclohepta-1,4,6-trien-1-yl)methyl]-N-[2-[(Z)-prop-1-enyl]iminoethyl]formamide.

Molecular Properties

Compound NameN-[(4-fluoro-7-methylcyclohepta-1,4,6-trien-1-yl)methyl]-N-[2-[(Z)-prop-1-enyl]iminoethyl]formamide
PubChem CID167034519
Molecular FormulaC15H19FN2O
Molecular Weight262.33 g/mol
Exact Mass262.15
IUPAC NameN-[(4-fluoro-7-methylcyclohepta-1,4,6-trien-1-yl)methyl]-N-[2-[(Z)-prop-1-enyl]iminoethyl]formamide
SMILESC/C=C\N=C\CN(C=O)CC1=CCC(F)=CC=C1C
InChIInChI=1S/C15H19FN2O/c1-3-8-17-9-10-18(12-19)11-14-5-7-15(16)6-4-13(14)2/h3-6,8-9,12H,7,10-11H2,1-2H3/b8-3-,17-9+
InChIKeyXYMASSYEBHMBKB-JFYVMSQGSA-N
XLogP3.18
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-7-methylcyclohepta-1,4,6-trien-1-yl)methyl]-N-[2-[(Z)-prop-1-enyl]iminoethyl]formamide?
The IUPAC name of N-[(4-fluoro-7-methylcyclohepta-1,4,6-trien-1-yl)methyl]-N-[2-[(Z)-prop-1-enyl]iminoethyl]formamide (CID 167034519) is N-[(4-fluoro-7-methylcyclohepta-1,4,6-trien-1-yl)methyl]-N-[2-[(Z)-prop-1-enyl]iminoethyl]formamide.
What is the SMILES notation for N-[(4-fluoro-7-methylcyclohepta-1,4,6-trien-1-yl)methyl]-N-[2-[(Z)-prop-1-enyl]iminoethyl]formamide?
The canonical SMILES for N-[(4-fluoro-7-methylcyclohepta-1,4,6-trien-1-yl)methyl]-N-[2-[(Z)-prop-1-enyl]iminoethyl]formamide is C/C=C\N=C\CN(C=O)CC1=CCC(F)=CC=C1C.
What is the InChIKey of N-[(4-fluoro-7-methylcyclohepta-1,4,6-trien-1-yl)methyl]-N-[2-[(Z)-prop-1-enyl]iminoethyl]formamide?
The InChIKey is XYMASSYEBHMBKB-JFYVMSQGSA-N. The full InChI is InChI=1S/C15H19FN2O/c1-3-8-17-9-10-18(12-19)11-14-5-7-15(16)6-4-13(14)2/h3-6,8-9,12H,7,10-11H2,1-2H3/b8-3-,17-9+.
What are the key properties of N-[(4-fluoro-7-methylcyclohepta-1,4,6-trien-1-yl)methyl]-N-[2-[(Z)-prop-1-enyl]iminoethyl]formamide?
N-[(4-fluoro-7-methylcyclohepta-1,4,6-trien-1-yl)methyl]-N-[2-[(Z)-prop-1-enyl]iminoethyl]formamide has a molecular weight of 262.33 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoro-7-methylcyclohepta-1,4,6-trien-1-yl)methyl]-N-[2-[(Z)-prop-1-enyl]iminoethyl]formamide is sourced from PubChem (CID 167034519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).