3-fluoro-N-[(E)-[4-[4-[(3-fluorophenyl)methyliminomethyl]phenyl]phenyl]methylideneamino]aniline

C27H21F2N3 — CID 172989455

IUPAC3-fluoro-N-[(E)-[4-[4-[(3-fluorophenyl)methyliminomethyl]phenyl]phenyl]methylideneamino]aniline
SMILESFc1cccc(C/N=C/c2ccc(-c3ccc(/C=N/Nc4cccc(F)c4)cc3)cc2)c1
InChIInChI=1S/C27H21F2N3/c28-25-4-1-3-22(15-25)18-30-17-20-7-11-23(12-8-20)24-13-9-21(10-14-24)19-31-32-27-6-2-5-26(29)16-27/h1-17,19,32H,18H2/b30-17+,31-19+
InChIKeySFLULKVMZQBCPZ-HUNRPKTRSA-N
MW425.48 g/mol
LogP6.70
Rot. Bonds7

About 3-fluoro-N-[(E)-[4-[4-[(3-fluorophenyl)methyliminomethyl]phenyl]phenyl]methylideneamino]aniline

3-fluoro-N-[(E)-[4-[4-[(3-fluorophenyl)methyliminomethyl]phenyl]phenyl]methylideneamino]aniline (PubChem CID 172989455) has the molecular formula C27H21F2N3 and a molecular weight of 425.48 g/mol. Its IUPAC name is 3-fluoro-N-[(E)-[4-[4-[(3-fluorophenyl)methyliminomethyl]phenyl]phenyl]methylideneamino]aniline.

Molecular Properties

Compound Name3-fluoro-N-[(E)-[4-[4-[(3-fluorophenyl)methyliminomethyl]phenyl]phenyl]methylideneamino]aniline
PubChem CID172989455
Molecular FormulaC27H21F2N3
Molecular Weight425.48 g/mol
Exact Mass425.17
IUPAC Name3-fluoro-N-[(E)-[4-[4-[(3-fluorophenyl)methyliminomethyl]phenyl]phenyl]methylideneamino]aniline
SMILESFc1cccc(C/N=C/c2ccc(-c3ccc(/C=N/Nc4cccc(F)c4)cc3)cc2)c1
InChIInChI=1S/C27H21F2N3/c28-25-4-1-3-22(15-25)18-30-17-20-7-11-23(12-8-20)24-13-9-21(10-14-24)19-31-32-27-6-2-5-26(29)16-27/h1-17,19,32H,18H2/b30-17+,31-19+
InChIKeySFLULKVMZQBCPZ-HUNRPKTRSA-N
XLogP6.70
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.48
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-[(Z)-(4-phenylphenyl)methylideneamino]aniline
CID 5356673
3-nitro-N-[(4-phenylphenyl)methylideneamino]aniline
CID 5110407
N-[[4-fluoro-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]aniline
CID 169382104
3,4-dichloro-N-[(3-fluorophenyl)methylideneamino]aniline
CID 3622419
3-[2-[(4-fluorophenyl)methylidene]hydrazinyl]benzoic acid
CID 78596939
(2E)-2-[(3-fluorophenyl)hydrazinylidene]acetaldehyde
CID 87314811
N-[(3-fluorophenyl)methylideneamino]-5-phenylpyrimidin-2-amine
CID 3107053
N-[(3,5-difluorophenyl)methylideneamino]aniline
CID 169381503
N-[[4-(3,4-dimethylphenyl)phenyl]methylideneamino]aniline
CID 169382287
N-[(Z)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]aniline
CID 7230041
N-[(3-fluorophenyl)methyl]-4-methylaniline
CID 23255338
N-[(Z)-benzylideneamino]-3-chloroaniline
CID 6444517

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(E)-[4-[4-[(3-fluorophenyl)methyliminomethyl]phenyl]phenyl]methylideneamino]aniline?
The IUPAC name of 3-fluoro-N-[(E)-[4-[4-[(3-fluorophenyl)methyliminomethyl]phenyl]phenyl]methylideneamino]aniline (CID 172989455) is 3-fluoro-N-[(E)-[4-[4-[(3-fluorophenyl)methyliminomethyl]phenyl]phenyl]methylideneamino]aniline.
What is the SMILES notation for 3-fluoro-N-[(E)-[4-[4-[(3-fluorophenyl)methyliminomethyl]phenyl]phenyl]methylideneamino]aniline?
The canonical SMILES for 3-fluoro-N-[(E)-[4-[4-[(3-fluorophenyl)methyliminomethyl]phenyl]phenyl]methylideneamino]aniline is Fc1cccc(C/N=C/c2ccc(-c3ccc(/C=N/Nc4cccc(F)c4)cc3)cc2)c1.
What is the InChIKey of 3-fluoro-N-[(E)-[4-[4-[(3-fluorophenyl)methyliminomethyl]phenyl]phenyl]methylideneamino]aniline?
The InChIKey is SFLULKVMZQBCPZ-HUNRPKTRSA-N. The full InChI is InChI=1S/C27H21F2N3/c28-25-4-1-3-22(15-25)18-30-17-20-7-11-23(12-8-20)24-13-9-21(10-14-24)19-31-32-27-6-2-5-26(29)16-27/h1-17,19,32H,18H2/b30-17+,31-19+.
What are the key properties of 3-fluoro-N-[(E)-[4-[4-[(3-fluorophenyl)methyliminomethyl]phenyl]phenyl]methylideneamino]aniline?
3-fluoro-N-[(E)-[4-[4-[(3-fluorophenyl)methyliminomethyl]phenyl]phenyl]methylideneamino]aniline has a molecular weight of 425.48 g/mol, XLogP of 6.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(E)-[4-[4-[(3-fluorophenyl)methyliminomethyl]phenyl]phenyl]methylideneamino]aniline is sourced from PubChem (CID 172989455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).