2-fluoro-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]aniline

C16H17FN2O3 — CID 164513023

IUPAC2-fluoro-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]aniline
SMILESCOc1cc(/C=N/Nc2ccccc2F)cc(OC)c1OC
InChIInChI=1S/C16H17FN2O3/c1-20-14-8-11(9-15(21-2)16(14)22-3)10-18-19-13-7-5-4-6-12(13)17/h4-10,19H,1-3H3/b18-10+
InChIKeyNHCIEVAQGNCKCN-VCHYOVAHSA-N
MW304.32 g/mol
LogP3.30
Rot. Bonds6

About 2-fluoro-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]aniline

2-fluoro-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]aniline (PubChem CID 164513023) has the molecular formula C16H17FN2O3 and a molecular weight of 304.32 g/mol. Its IUPAC name is 2-fluoro-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]aniline.

Molecular Properties

Compound Name2-fluoro-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]aniline
PubChem CID164513023
Molecular FormulaC16H17FN2O3
Molecular Weight304.32 g/mol
Exact Mass304.12
IUPAC Name2-fluoro-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]aniline
SMILESCOc1cc(/C=N/Nc2ccccc2F)cc(OC)c1OC
InChIInChI=1S/C16H17FN2O3/c1-20-14-8-11(9-15(21-2)16(14)22-3)10-18-19-13-7-5-4-6-12(13)17/h4-10,19H,1-3H3/b18-10+
InChIKeyNHCIEVAQGNCKCN-VCHYOVAHSA-N
XLogP3.30
TPSA52.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-[(2-fluorophenyl)hydrazinylidene]methyl]-2,6-dimethoxyphenol
CID 135858157
N-[(3,4,5-trimethoxyphenyl)methylideneamino]phthalazin-1-amine
CID 6828163
(2R)-N-(2-fluorophenyl)-2-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]oxypropanamide
CID 7919078
4-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]aniline
CID 6258839
[2,6-dimethoxy-4-[(Z)-[(2-methylphenyl)hydrazinylidene]methyl]phenyl] acetate
CID 9014792
8-methoxy-2-methyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]quinolin-4-amine
CID 44537227
2-[4-[(Z)-[(2,4-difluorophenyl)hydrazinylidene]methyl]-2,6-dimethoxyphenoxy]acetamide
CID 8825944
2-chloro-4-[(E)-[(2-chlorophenyl)hydrazinylidene]methyl]-6-methoxyphenol
CID 135622259
2-[2-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 110841233
N-[(Z)-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methylideneamino]-2-nitroaniline
CID 9059090
2-iodo-6-methoxy-4-[(E)-[(2-methylphenyl)hydrazinylidene]methyl]phenol
CID 135824305
3-[(2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1H-quinoxalin-2-one
CID 6004069

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]aniline?
The IUPAC name of 2-fluoro-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]aniline (CID 164513023) is 2-fluoro-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]aniline.
What is the SMILES notation for 2-fluoro-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]aniline?
The canonical SMILES for 2-fluoro-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]aniline is COc1cc(/C=N/Nc2ccccc2F)cc(OC)c1OC.
What is the InChIKey of 2-fluoro-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]aniline?
The InChIKey is NHCIEVAQGNCKCN-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H17FN2O3/c1-20-14-8-11(9-15(21-2)16(14)22-3)10-18-19-13-7-5-4-6-12(13)17/h4-10,19H,1-3H3/b18-10+.
What are the key properties of 2-fluoro-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]aniline?
2-fluoro-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]aniline has a molecular weight of 304.32 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]aniline is sourced from PubChem (CID 164513023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).