N-[(Z)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-fluoroaniline

C18H17FN2O2 — CID 9076289

IUPACN-[(Z)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-fluoroaniline
SMILESC#CCOc1ccc(/C=N\Nc2ccc(F)cc2)cc1OCC
InChIInChI=1S/C18H17FN2O2/c1-3-11-23-17-10-5-14(12-18(17)22-4-2)13-20-21-16-8-6-15(19)7-9-16/h1,5-10,12-13,21H,4,11H2,2H3/b20-13-
InChIKeyPTVFDGYPWSJNFM-MOSHPQCFSA-N
MW312.34 g/mol
LogP3.68
Rot. Bonds7

About N-[(Z)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-fluoroaniline

N-[(Z)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-fluoroaniline (PubChem CID 9076289) has the molecular formula C18H17FN2O2 and a molecular weight of 312.34 g/mol. Its IUPAC name is N-[(Z)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-fluoroaniline.

Molecular Properties

Compound NameN-[(Z)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-fluoroaniline
PubChem CID9076289
Molecular FormulaC18H17FN2O2
Molecular Weight312.34 g/mol
Exact Mass312.13
IUPAC NameN-[(Z)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-fluoroaniline
SMILESC#CCOc1ccc(/C=N\Nc2ccc(F)cc2)cc1OCC
InChIInChI=1S/C18H17FN2O2/c1-3-11-23-17-10-5-14(12-18(17)22-4-2)13-20-21-16-8-6-15(19)7-9-16/h1,5-10,12-13,21H,4,11H2,2H3/b20-13-
InChIKeyPTVFDGYPWSJNFM-MOSHPQCFSA-N
XLogP3.68
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis[(Z)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]urea
CID 6105690
2-[2-ethoxy-4-[(E)-[(4-fluorophenyl)hydrazinylidene]methyl]phenoxy]-N,N-diethylacetamide
CID 110506196
2-[4-[(Z)-[(4-fluorophenyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetonitrile
CID 9076523
N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-nitroaniline
CID 96867531
4-[(2Z)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 7369465
N-[(3-ethoxy-4-propoxyphenyl)methylideneamino]aniline
CID 169382210
N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]aniline
CID 169382469
4-fluoro-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]aniline
CID 9076506
N-[(Z)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 9077784
2-bromo-6-ethoxy-4-[(E)-[(4-fluorophenyl)hydrazinylidene]methyl]phenol
CID 136712180
N-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-4-methylaniline
CID 9059368
3-chloro-N-[(E)-(3,4-diethoxyphenyl)methylideneamino]-4-methoxyaniline
CID 110505280

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-fluoroaniline?
The IUPAC name of N-[(Z)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-fluoroaniline (CID 9076289) is N-[(Z)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-fluoroaniline.
What is the SMILES notation for N-[(Z)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-fluoroaniline?
The canonical SMILES for N-[(Z)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-fluoroaniline is C#CCOc1ccc(/C=N\Nc2ccc(F)cc2)cc1OCC.
What is the InChIKey of N-[(Z)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-fluoroaniline?
The InChIKey is PTVFDGYPWSJNFM-MOSHPQCFSA-N. The full InChI is InChI=1S/C18H17FN2O2/c1-3-11-23-17-10-5-14(12-18(17)22-4-2)13-20-21-16-8-6-15(19)7-9-16/h1,5-10,12-13,21H,4,11H2,2H3/b20-13-.
What are the key properties of N-[(Z)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-fluoroaniline?
N-[(Z)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-fluoroaniline has a molecular weight of 312.34 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-fluoroaniline is sourced from PubChem (CID 9076289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).