4-chloro-2-fluoro-N-[(E)-2-[1-(4-methylphenyl)tetrazol-5-yl]ethenyl]aniline

C16H13ClFN5 — CID 5368531

IUPAC4-chloro-2-fluoro-N-[(E)-2-[1-(4-methylphenyl)tetrazol-5-yl]ethenyl]aniline
SMILESCc1ccc(-n2nnnc2/C=C/Nc2ccc(Cl)cc2F)cc1
InChIInChI=1S/C16H13ClFN5/c1-11-2-5-13(6-3-11)23-16(20-21-22-23)8-9-19-15-7-4-12(17)10-14(15)18/h2-10,19H,1H3/b9-8+
InChIKeyRATDUYPIVIKYLW-CMDGGOBGSA-N
MW329.77 g/mol
LogP3.85
Rot. Bonds4

About 4-chloro-2-fluoro-N-[(E)-2-[1-(4-methylphenyl)tetrazol-5-yl]ethenyl]aniline

4-chloro-2-fluoro-N-[(E)-2-[1-(4-methylphenyl)tetrazol-5-yl]ethenyl]aniline (PubChem CID 5368531) has the molecular formula C16H13ClFN5 and a molecular weight of 329.77 g/mol. Its IUPAC name is 4-chloro-2-fluoro-N-[(E)-2-[1-(4-methylphenyl)tetrazol-5-yl]ethenyl]aniline.

Molecular Properties

Compound Name4-chloro-2-fluoro-N-[(E)-2-[1-(4-methylphenyl)tetrazol-5-yl]ethenyl]aniline
PubChem CID5368531
Molecular FormulaC16H13ClFN5
Molecular Weight329.77 g/mol
Exact Mass329.08
IUPAC Name4-chloro-2-fluoro-N-[(E)-2-[1-(4-methylphenyl)tetrazol-5-yl]ethenyl]aniline
SMILESCc1ccc(-n2nnnc2/C=C/Nc2ccc(Cl)cc2F)cc1
InChIInChI=1S/C16H13ClFN5/c1-11-2-5-13(6-3-11)23-16(20-21-22-23)8-9-19-15-7-4-12(17)10-14(15)18/h2-10,19H,1H3/b9-8+
InChIKeyRATDUYPIVIKYLW-CMDGGOBGSA-N
XLogP3.85
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.77
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-difluoro-N-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]ethenyl]aniline
CID 625468
N-[2-[1-(4-fluorophenyl)tetrazol-5-yl]ethenyl]-2-methylaniline
CID 593987
1-[2-[[(Z)-2-[1-(4-methylphenyl)tetrazol-5-yl]ethenyl]amino]phenyl]ethanone
CID 10403670
2-[2-[1-(4-chlorophenyl)tetrazol-5-yl]ethenylamino]benzonitrile
CID 2729593
4-bromo-N-[(Z)-2-[1-(4-chlorophenyl)tetrazol-5-yl]ethenyl]aniline
CID 5366938
N-[(Z)-2-[1-(4-bromophenyl)tetrazol-5-yl]ethenyl]-4-chloroaniline
CID 20786906
methyl 2-[[(Z)-2-[1-(4-chlorophenyl)tetrazol-5-yl]ethenyl]amino]benzoate
CID 10043795
4-chloro-2-[2-(1-naphthalen-2-yltetrazol-5-yl)ethenylamino]benzonitrile
CID 4175956
[2-[2-[1-(4-chlorophenyl)tetrazol-5-yl]ethenylamino]phenyl]-phenylmethanone
CID 2729156
1-[3-[[(Z)-2-[1-(4-chlorophenyl)tetrazol-5-yl]ethenyl]amino]phenyl]ethanone
CID 20786923
[2-[[(Z)-2-[1-(4-chlorophenyl)tetrazol-5-yl]ethenyl]amino]phenyl]-phenylmethanone
CID 10363707
[4-methyl-2-[[(Z)-2-(1-phenyltetrazol-5-yl)ethenyl]amino]phenyl]-phenylmethanone
CID 6040171

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-N-[(E)-2-[1-(4-methylphenyl)tetrazol-5-yl]ethenyl]aniline?
The IUPAC name of 4-chloro-2-fluoro-N-[(E)-2-[1-(4-methylphenyl)tetrazol-5-yl]ethenyl]aniline (CID 5368531) is 4-chloro-2-fluoro-N-[(E)-2-[1-(4-methylphenyl)tetrazol-5-yl]ethenyl]aniline.
What is the SMILES notation for 4-chloro-2-fluoro-N-[(E)-2-[1-(4-methylphenyl)tetrazol-5-yl]ethenyl]aniline?
The canonical SMILES for 4-chloro-2-fluoro-N-[(E)-2-[1-(4-methylphenyl)tetrazol-5-yl]ethenyl]aniline is Cc1ccc(-n2nnnc2/C=C/Nc2ccc(Cl)cc2F)cc1.
What is the InChIKey of 4-chloro-2-fluoro-N-[(E)-2-[1-(4-methylphenyl)tetrazol-5-yl]ethenyl]aniline?
The InChIKey is RATDUYPIVIKYLW-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H13ClFN5/c1-11-2-5-13(6-3-11)23-16(20-21-22-23)8-9-19-15-7-4-12(17)10-14(15)18/h2-10,19H,1H3/b9-8+.
What are the key properties of 4-chloro-2-fluoro-N-[(E)-2-[1-(4-methylphenyl)tetrazol-5-yl]ethenyl]aniline?
4-chloro-2-fluoro-N-[(E)-2-[1-(4-methylphenyl)tetrazol-5-yl]ethenyl]aniline has a molecular weight of 329.77 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluoro-N-[(E)-2-[1-(4-methylphenyl)tetrazol-5-yl]ethenyl]aniline is sourced from PubChem (CID 5368531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).