2-fluoro-N-[(2,3,6-trichlorophenyl)methyl]aniline

C13H9Cl3FN — CID 43763353

IUPAC2-fluoro-N-[(2,3,6-trichlorophenyl)methyl]aniline
SMILESFc1ccccc1NCc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C13H9Cl3FN/c14-9-5-6-10(15)13(16)8(9)7-18-12-4-2-1-3-11(12)17/h1-6,18H,7H2
InChIKeyCQCOIKZZJLBIGR-UHFFFAOYSA-N
MW304.58 g/mol
LogP5.40
Rot. Bonds3

About 2-fluoro-N-[(2,3,6-trichlorophenyl)methyl]aniline

2-fluoro-N-[(2,3,6-trichlorophenyl)methyl]aniline (PubChem CID 43763353) has the molecular formula C13H9Cl3FN and a molecular weight of 304.58 g/mol. Its IUPAC name is 2-fluoro-N-[(2,3,6-trichlorophenyl)methyl]aniline.

Molecular Properties

Compound Name2-fluoro-N-[(2,3,6-trichlorophenyl)methyl]aniline
PubChem CID43763353
Molecular FormulaC13H9Cl3FN
Molecular Weight304.58 g/mol
Exact Mass302.98
IUPAC Name2-fluoro-N-[(2,3,6-trichlorophenyl)methyl]aniline
SMILESFc1ccccc1NCc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C13H9Cl3FN/c14-9-5-6-10(15)13(16)8(9)7-18-12-4-2-1-3-11(12)17/h1-6,18H,7H2
InChIKeyCQCOIKZZJLBIGR-UHFFFAOYSA-N
XLogP5.40
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.58
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2,3,6-trichlorophenyl)methyl]-2-(trifluoromethyl)aniline
CID 43758457
4-bromo-2,5-difluoro-N-[(2,3,6-trichlorophenyl)methyl]aniline
CID 107609889
4-fluoro-3-[(2,3,6-trichlorophenyl)methylamino]benzamide
CID 43783759
3-chloro-4-fluoro-N-[(2,3,6-trichlorophenyl)methyl]aniline
CID 43772414
N-[(2-chloro-4-methylphenyl)methyl]-2-fluoroaniline
CID 106862168
2-[(2-chloro-6-fluorophenyl)methylamino]-6-fluorophenol
CID 69010950
N-[(2,6-dichlorophenyl)methyl]-2-fluoro-5-methylaniline
CID 28879400
2,5-dichloro-N-[(2,6-difluorophenyl)methyl]aniline
CID 30051961
2-chloro-4-methyl-N-[(2,3,6-trichlorophenyl)methyl]aniline
CID 43772671
3-chloro-N-[(2,6-difluorophenyl)methyl]-2-methylaniline
CID 29039317
3-bromo-2-(methoxymethyl)-N-[(2,3,6-trichlorophenyl)methyl]aniline
CID 78943842
5-bromo-N-[(2-chloro-6-fluorophenyl)methyl]-2-fluoroaniline
CID 43555320

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(2,3,6-trichlorophenyl)methyl]aniline?
The IUPAC name of 2-fluoro-N-[(2,3,6-trichlorophenyl)methyl]aniline (CID 43763353) is 2-fluoro-N-[(2,3,6-trichlorophenyl)methyl]aniline.
What is the SMILES notation for 2-fluoro-N-[(2,3,6-trichlorophenyl)methyl]aniline?
The canonical SMILES for 2-fluoro-N-[(2,3,6-trichlorophenyl)methyl]aniline is Fc1ccccc1NCc1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of 2-fluoro-N-[(2,3,6-trichlorophenyl)methyl]aniline?
The InChIKey is CQCOIKZZJLBIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl3FN/c14-9-5-6-10(15)13(16)8(9)7-18-12-4-2-1-3-11(12)17/h1-6,18H,7H2.
What are the key properties of 2-fluoro-N-[(2,3,6-trichlorophenyl)methyl]aniline?
2-fluoro-N-[(2,3,6-trichlorophenyl)methyl]aniline has a molecular weight of 304.58 g/mol, XLogP of 5.40, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(2,3,6-trichlorophenyl)methyl]aniline is sourced from PubChem (CID 43763353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).