3,5-dichloro-N-[(2-chloro-4-methylphenyl)methyl]-4-fluoroaniline

C14H11Cl3FN — CID 107573899

IUPAC3,5-dichloro-N-[(2-chloro-4-methylphenyl)methyl]-4-fluoroaniline
SMILESCc1ccc(CNc2cc(Cl)c(F)c(Cl)c2)c(Cl)c1
InChIInChI=1S/C14H11Cl3FN/c1-8-2-3-9(11(15)4-8)7-19-10-5-12(16)14(18)13(17)6-10/h2-6,19H,7H2,1H3
InChIKeyKUSZQGVYHSXQQL-UHFFFAOYSA-N
MW318.61 g/mol
LogP5.71
Rot. Bonds3

About 3,5-dichloro-N-[(2-chloro-4-methylphenyl)methyl]-4-fluoroaniline

3,5-dichloro-N-[(2-chloro-4-methylphenyl)methyl]-4-fluoroaniline (PubChem CID 107573899) has the molecular formula C14H11Cl3FN and a molecular weight of 318.61 g/mol. Its IUPAC name is 3,5-dichloro-N-[(2-chloro-4-methylphenyl)methyl]-4-fluoroaniline.

Molecular Properties

Compound Name3,5-dichloro-N-[(2-chloro-4-methylphenyl)methyl]-4-fluoroaniline
PubChem CID107573899
Molecular FormulaC14H11Cl3FN
Molecular Weight318.61 g/mol
Exact Mass316.99
IUPAC Name3,5-dichloro-N-[(2-chloro-4-methylphenyl)methyl]-4-fluoroaniline
SMILESCc1ccc(CNc2cc(Cl)c(F)c(Cl)c2)c(Cl)c1
InChIInChI=1S/C14H11Cl3FN/c1-8-2-3-9(11(15)4-8)7-19-10-5-12(16)14(18)13(17)6-10/h2-6,19H,7H2,1H3
InChIKeyKUSZQGVYHSXQQL-UHFFFAOYSA-N
XLogP5.71
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.61
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3,5-dichloro-N-[(2-chloro-4-fluorophenyl)methyl]-4-fluoroaniline
CID 107573826
3-chloro-N-[(2-chloro-4-methylphenyl)methyl]-5-fluoroaniline
CID 107364998
3,5-dichloro-4-fluoro-N-[(4-methylphenyl)methyl]aniline
CID 107572672
4-bromo-3-chloro-N-[(2-chloro-4-methylphenyl)methyl]aniline
CID 107619896
N-[(4-bromo-2-chlorophenyl)methyl]-3-fluoro-5-methylaniline
CID 113470978
N-[(2-chloro-4-methylphenyl)methyl]-2,4,6-trifluoroaniline
CID 106862809
N-[(2-chloro-4-fluorophenyl)methyl]-3-fluoro-5-methylaniline
CID 79054679
3-chloro-N-[(2-chloro-4-methylphenyl)methyl]-4-methoxyaniline
CID 106862038
(2-chloro-4-methylphenyl)methylhydrazine
CID 106860884
3,5-dichloro-N-[(2,4-difluorophenyl)methyl]-4-fluoroaniline
CID 107572844
N-[(2-chloro-4-methylphenyl)methyl]-2-fluoroaniline
CID 106862168
5-[(2-chloro-4-methylphenyl)methylamino]-2-fluorobenzonitrile
CID 106862578

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[(2-chloro-4-methylphenyl)methyl]-4-fluoroaniline?
The IUPAC name of 3,5-dichloro-N-[(2-chloro-4-methylphenyl)methyl]-4-fluoroaniline (CID 107573899) is 3,5-dichloro-N-[(2-chloro-4-methylphenyl)methyl]-4-fluoroaniline.
What is the SMILES notation for 3,5-dichloro-N-[(2-chloro-4-methylphenyl)methyl]-4-fluoroaniline?
The canonical SMILES for 3,5-dichloro-N-[(2-chloro-4-methylphenyl)methyl]-4-fluoroaniline is Cc1ccc(CNc2cc(Cl)c(F)c(Cl)c2)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-N-[(2-chloro-4-methylphenyl)methyl]-4-fluoroaniline?
The InChIKey is KUSZQGVYHSXQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl3FN/c1-8-2-3-9(11(15)4-8)7-19-10-5-12(16)14(18)13(17)6-10/h2-6,19H,7H2,1H3.
What are the key properties of 3,5-dichloro-N-[(2-chloro-4-methylphenyl)methyl]-4-fluoroaniline?
3,5-dichloro-N-[(2-chloro-4-methylphenyl)methyl]-4-fluoroaniline has a molecular weight of 318.61 g/mol, XLogP of 5.71, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[(2-chloro-4-methylphenyl)methyl]-4-fluoroaniline is sourced from PubChem (CID 107573899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).