N,N-difluoroaniline;3,5-difluoroaniline;3-fluoroaniline;5-fluoro-2-methylaniline

C25H24F6N4 — CID 174446584

IUPACN,N-difluoroaniline;3,5-difluoroaniline;3-fluoroaniline;5-fluoro-2-methylaniline
SMILESCc1ccc(F)cc1N.FN(F)c1ccccc1.Nc1cc(F)cc(F)c1.Nc1cccc(F)c1
InChIInChI=1S/C7H8FN.2C6H5F2N.C6H6FN/c1-5-2-3-6(8)4-7(5)9;7-4-1-5(8)3-6(9)2-4;7-9(8)6-4-2-1-3-5-6;7-5-2-1-3-6(8)4-5/h2-4H,9H2,1H3;1-3H,9H2;1-5H;1-4H,8H2
InChIKeySBHFMQUKRQXYIJ-UHFFFAOYSA-N
MW494.48 g/mol
LogP6.93
Rot. Bonds1

About N,N-difluoroaniline;3,5-difluoroaniline;3-fluoroaniline;5-fluoro-2-methylaniline

N,N-difluoroaniline;3,5-difluoroaniline;3-fluoroaniline;5-fluoro-2-methylaniline (PubChem CID 174446584) has the molecular formula C25H24F6N4 and a molecular weight of 494.48 g/mol. Its IUPAC name is N,N-difluoroaniline;3,5-difluoroaniline;3-fluoroaniline;5-fluoro-2-methylaniline.

Molecular Properties

Compound NameN,N-difluoroaniline;3,5-difluoroaniline;3-fluoroaniline;5-fluoro-2-methylaniline
PubChem CID174446584
Molecular FormulaC25H24F6N4
Molecular Weight494.48 g/mol
Exact Mass494.19
IUPAC NameN,N-difluoroaniline;3,5-difluoroaniline;3-fluoroaniline;5-fluoro-2-methylaniline
SMILESCc1ccc(F)cc1N.FN(F)c1ccccc1.Nc1cc(F)cc(F)c1.Nc1cccc(F)c1
InChIInChI=1S/C7H8FN.2C6H5F2N.C6H6FN/c1-5-2-3-6(8)4-7(5)9;7-4-1-5(8)3-6(9)2-4;7-9(8)6-4-2-1-3-5-6;7-5-2-1-3-6(8)4-5/h2-4H,9H2,1H3;1-3H,9H2;1-5H;1-4H,8H2
InChIKeySBHFMQUKRQXYIJ-UHFFFAOYSA-N
XLogP6.93
TPSA81.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.48
LogP ≤ 56.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-difluoroaniline;3,5-difluoroaniline;3-fluoroaniline;5-fluoro-2-methylaniline?
The IUPAC name of N,N-difluoroaniline;3,5-difluoroaniline;3-fluoroaniline;5-fluoro-2-methylaniline (CID 174446584) is N,N-difluoroaniline;3,5-difluoroaniline;3-fluoroaniline;5-fluoro-2-methylaniline.
What is the SMILES notation for N,N-difluoroaniline;3,5-difluoroaniline;3-fluoroaniline;5-fluoro-2-methylaniline?
The canonical SMILES for N,N-difluoroaniline;3,5-difluoroaniline;3-fluoroaniline;5-fluoro-2-methylaniline is Cc1ccc(F)cc1N.FN(F)c1ccccc1.Nc1cc(F)cc(F)c1.Nc1cccc(F)c1.
What is the InChIKey of N,N-difluoroaniline;3,5-difluoroaniline;3-fluoroaniline;5-fluoro-2-methylaniline?
The InChIKey is SBHFMQUKRQXYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8FN.2C6H5F2N.C6H6FN/c1-5-2-3-6(8)4-7(5)9;7-4-1-5(8)3-6(9)2-4;7-9(8)6-4-2-1-3-5-6;7-5-2-1-3-6(8)4-5/h2-4H,9H2,1H3;1-3H,9H2;1-5H;1-4H,8H2.
What are the key properties of N,N-difluoroaniline;3,5-difluoroaniline;3-fluoroaniline;5-fluoro-2-methylaniline?
N,N-difluoroaniline;3,5-difluoroaniline;3-fluoroaniline;5-fluoro-2-methylaniline has a molecular weight of 494.48 g/mol, XLogP of 6.93, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-difluoroaniline;3,5-difluoroaniline;3-fluoroaniline;5-fluoro-2-methylaniline is sourced from PubChem (CID 174446584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).