2,6-dichloro-N-[(3-chloro-4-fluorophenyl)methyl]aniline

C13H9Cl3FN — CID 81145127

IUPAC2,6-dichloro-N-[(3-chloro-4-fluorophenyl)methyl]aniline
SMILESFc1ccc(CNc2c(Cl)cccc2Cl)cc1Cl
InChIInChI=1S/C13H9Cl3FN/c14-9-2-1-3-10(15)13(9)18-7-8-4-5-12(17)11(16)6-8/h1-6,18H,7H2
InChIKeyVMOVIEVYIXCLIN-UHFFFAOYSA-N
MW304.58 g/mol
LogP5.40
Rot. Bonds3

About 2,6-dichloro-N-[(3-chloro-4-fluorophenyl)methyl]aniline

2,6-dichloro-N-[(3-chloro-4-fluorophenyl)methyl]aniline (PubChem CID 81145127) has the molecular formula C13H9Cl3FN and a molecular weight of 304.58 g/mol. Its IUPAC name is 2,6-dichloro-N-[(3-chloro-4-fluorophenyl)methyl]aniline.

Molecular Properties

Compound Name2,6-dichloro-N-[(3-chloro-4-fluorophenyl)methyl]aniline
PubChem CID81145127
Molecular FormulaC13H9Cl3FN
Molecular Weight304.58 g/mol
Exact Mass302.98
IUPAC Name2,6-dichloro-N-[(3-chloro-4-fluorophenyl)methyl]aniline
SMILESFc1ccc(CNc2c(Cl)cccc2Cl)cc1Cl
InChIInChI=1S/C13H9Cl3FN/c14-9-2-1-3-10(15)13(9)18-7-8-4-5-12(17)11(16)6-8/h1-6,18H,7H2
InChIKeyVMOVIEVYIXCLIN-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

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Related Compounds

2,6-dichloro-N-[(3,4-difluorophenyl)methyl]aniline
CID 65469695
2,6-dichloro-N-[(3-fluoro-4-methylphenyl)methyl]aniline
CID 65468543
2-[(3-chloro-4-fluorophenyl)methylamino]-3-fluorobenzoic acid
CID 62649558
2-N-[(3-chloro-4-fluorophenyl)methyl]-3,4-difluorobenzene-1,2-diamine
CID 62533702
N-[(3-chloro-4-fluorophenyl)methyl]naphthalen-1-amine
CID 81144303
2-chloro-6-[(3-chloro-4-fluorophenyl)methylamino]benzonitrile
CID 62539428
3-[[(3-chloro-4-fluorophenyl)methylamino]methyl]phenol
CID 55087063
4-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoroaniline
CID 81145480
2,6-dichloro-N-[(3-chlorophenyl)methyl]-4-fluoroaniline
CID 83077123
6-N-[(3-chloro-4-fluorophenyl)methyl]pyridine-2,6-diamine
CID 80647965
N-[(3-chloro-4-fluorophenyl)methyl]-3-(trifluoromethyl)aniline
CID 81143843
2-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-6-(trifluoromethyl)aniline
CID 63422127

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[(3-chloro-4-fluorophenyl)methyl]aniline?
The IUPAC name of 2,6-dichloro-N-[(3-chloro-4-fluorophenyl)methyl]aniline (CID 81145127) is 2,6-dichloro-N-[(3-chloro-4-fluorophenyl)methyl]aniline.
What is the SMILES notation for 2,6-dichloro-N-[(3-chloro-4-fluorophenyl)methyl]aniline?
The canonical SMILES for 2,6-dichloro-N-[(3-chloro-4-fluorophenyl)methyl]aniline is Fc1ccc(CNc2c(Cl)cccc2Cl)cc1Cl.
What is the InChIKey of 2,6-dichloro-N-[(3-chloro-4-fluorophenyl)methyl]aniline?
The InChIKey is VMOVIEVYIXCLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl3FN/c14-9-2-1-3-10(15)13(9)18-7-8-4-5-12(17)11(16)6-8/h1-6,18H,7H2.
What are the key properties of 2,6-dichloro-N-[(3-chloro-4-fluorophenyl)methyl]aniline?
2,6-dichloro-N-[(3-chloro-4-fluorophenyl)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 2,6-dichloro-N-[(3-chloro-4-fluorophenyl)methyl]aniline is sourced from PubChem (CID 81145127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).