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

C13H8Cl3F2N — CID 107573826

IUPAC3,5-dichloro-N-[(2-chloro-4-fluorophenyl)methyl]-4-fluoroaniline
SMILESFc1ccc(CNc2cc(Cl)c(F)c(Cl)c2)c(Cl)c1
InChIInChI=1S/C13H8Cl3F2N/c14-10-3-8(17)2-1-7(10)6-19-9-4-11(15)13(18)12(16)5-9/h1-5,19H,6H2
InChIKeyGIZDWSJNHJYTAU-UHFFFAOYSA-N
MW322.57 g/mol
LogP5.54
Rot. Bonds3

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

3,5-dichloro-N-[(2-chloro-4-fluorophenyl)methyl]-4-fluoroaniline (PubChem CID 107573826) has the molecular formula C13H8Cl3F2N and a molecular weight of 322.57 g/mol. Its IUPAC name is 3,5-dichloro-N-[(2-chloro-4-fluorophenyl)methyl]-4-fluoroaniline.

Molecular Properties

Compound Name3,5-dichloro-N-[(2-chloro-4-fluorophenyl)methyl]-4-fluoroaniline
PubChem CID107573826
Molecular FormulaC13H8Cl3F2N
Molecular Weight322.57 g/mol
Exact Mass320.97
IUPAC Name3,5-dichloro-N-[(2-chloro-4-fluorophenyl)methyl]-4-fluoroaniline
SMILESFc1ccc(CNc2cc(Cl)c(F)c(Cl)c2)c(Cl)c1
InChIInChI=1S/C13H8Cl3F2N/c14-10-3-8(17)2-1-7(10)6-19-9-4-11(15)13(18)12(16)5-9/h1-5,19H,6H2
InChIKeyGIZDWSJNHJYTAU-UHFFFAOYSA-N
XLogP5.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.57
LogP ≤ 55.54
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-[(2,4-difluorophenyl)methyl]-4-fluoroaniline
CID 107572844
3,5-dichloro-N-[(2-chloro-4-methylphenyl)methyl]-4-fluoroaniline
CID 107573899
3-chloro-N-[(2-chloro-4-fluorophenyl)methyl]-5-fluoroaniline
CID 107364885
4-chloro-N-[(2-chloro-4-fluorophenyl)methyl]aniline
CID 30051350
N-[(2-chloro-4-fluorophenyl)methyl]-3-fluoro-5-methylaniline
CID 79054679
4-bromo-N-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylaniline
CID 107573481
N-[(2-chloro-4-fluorophenyl)methyl]-3,4-dimethylaniline
CID 28555155
4-[(2-chloro-4-fluorophenyl)methylamino]-N-methylbenzamide
CID 103605319
N-[(2-chloro-4-fluorophenyl)methyl]-4-propan-2-yloxyaniline
CID 28969852
N-[(2-chloro-4-fluorophenyl)methyl]-2-methylpropan-2-amine
CID 28586559
N-[(2-chloro-4-fluorophenyl)methyl]-4-fluoro-2-iodoaniline
CID 79769585
4-bromo-N-[(2-chloro-4-fluorophenyl)methyl]-2,6-difluoroaniline
CID 65469947

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[(2-chloro-4-fluorophenyl)methyl]-4-fluoroaniline?
The IUPAC name of 3,5-dichloro-N-[(2-chloro-4-fluorophenyl)methyl]-4-fluoroaniline (CID 107573826) is 3,5-dichloro-N-[(2-chloro-4-fluorophenyl)methyl]-4-fluoroaniline.
What is the SMILES notation for 3,5-dichloro-N-[(2-chloro-4-fluorophenyl)methyl]-4-fluoroaniline?
The canonical SMILES for 3,5-dichloro-N-[(2-chloro-4-fluorophenyl)methyl]-4-fluoroaniline is Fc1ccc(CNc2cc(Cl)c(F)c(Cl)c2)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-N-[(2-chloro-4-fluorophenyl)methyl]-4-fluoroaniline?
The InChIKey is GIZDWSJNHJYTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl3F2N/c14-10-3-8(17)2-1-7(10)6-19-9-4-11(15)13(18)12(16)5-9/h1-5,19H,6H2.
What are the key properties of 3,5-dichloro-N-[(2-chloro-4-fluorophenyl)methyl]-4-fluoroaniline?
3,5-dichloro-N-[(2-chloro-4-fluorophenyl)methyl]-4-fluoroaniline has a molecular weight of 322.57 g/mol, XLogP of 5.54, 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-fluorophenyl)methyl]-4-fluoroaniline is sourced from PubChem (CID 107573826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).