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

C13H8Cl2F3N — CID 107572844

IUPAC3,5-dichloro-N-[(2,4-difluorophenyl)methyl]-4-fluoroaniline
SMILESFc1ccc(CNc2cc(Cl)c(F)c(Cl)c2)c(F)c1
InChIInChI=1S/C13H8Cl2F3N/c14-10-4-9(5-11(15)13(10)18)19-6-7-1-2-8(16)3-12(7)17/h1-5,19H,6H2
InChIKeyKOIDSMYPBGBJEX-UHFFFAOYSA-N
MW306.11 g/mol
LogP5.02
Rot. Bonds3

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

3,5-dichloro-N-[(2,4-difluorophenyl)methyl]-4-fluoroaniline (PubChem CID 107572844) has the molecular formula C13H8Cl2F3N and a molecular weight of 306.11 g/mol. Its IUPAC name is 3,5-dichloro-N-[(2,4-difluorophenyl)methyl]-4-fluoroaniline.

Molecular Properties

Compound Name3,5-dichloro-N-[(2,4-difluorophenyl)methyl]-4-fluoroaniline
PubChem CID107572844
Molecular FormulaC13H8Cl2F3N
Molecular Weight306.11 g/mol
Exact Mass305.00
IUPAC Name3,5-dichloro-N-[(2,4-difluorophenyl)methyl]-4-fluoroaniline
SMILESFc1ccc(CNc2cc(Cl)c(F)c(Cl)c2)c(F)c1
InChIInChI=1S/C13H8Cl2F3N/c14-10-4-9(5-11(15)13(10)18)19-6-7-1-2-8(16)3-12(7)17/h1-5,19H,6H2
InChIKeyKOIDSMYPBGBJEX-UHFFFAOYSA-N
XLogP5.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.11
LogP ≤ 55.02
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
3,5-dichloro-N-[(2-chloro-4-methylphenyl)methyl]-4-fluoroaniline
CID 107573899
4-chloro-N-[(2-chloro-4-fluorophenyl)methyl]aniline
CID 30051350
N-[(2,4-difluorophenyl)methyl]-6-fluoropyridin-3-amine
CID 103825883
2-chloro-1-N-[(2,4-difluorophenyl)methyl]benzene-1,4-diamine
CID 62222059
N-[(2,4-difluorophenyl)methyl]-2,3,5-trifluoroaniline
CID 55118690
methyl 2-chloro-5-[(2,4-difluorophenyl)methylamino]benzoate
CID 43672668
3-chloro-N-[(2-chloro-5-fluorophenyl)methyl]-4-fluoroaniline
CID 102615901
3-chloro-N-[(2-chloro-4-fluorophenyl)methyl]-5-fluoroaniline
CID 107364885
2-bromo-6-chloro-N-[(2,4-difluorophenyl)methyl]-4-fluoroaniline
CID 107610595
N-[(2-chloro-4-fluorophenyl)methyl]-3-fluoro-5-methylaniline
CID 79054679
3-chloro-N-[(2,4-difluorophenyl)methyl]pyridin-2-amine
CID 62228513

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[(2,4-difluorophenyl)methyl]-4-fluoroaniline?
The IUPAC name of 3,5-dichloro-N-[(2,4-difluorophenyl)methyl]-4-fluoroaniline (CID 107572844) is 3,5-dichloro-N-[(2,4-difluorophenyl)methyl]-4-fluoroaniline.
What is the SMILES notation for 3,5-dichloro-N-[(2,4-difluorophenyl)methyl]-4-fluoroaniline?
The canonical SMILES for 3,5-dichloro-N-[(2,4-difluorophenyl)methyl]-4-fluoroaniline is Fc1ccc(CNc2cc(Cl)c(F)c(Cl)c2)c(F)c1.
What is the InChIKey of 3,5-dichloro-N-[(2,4-difluorophenyl)methyl]-4-fluoroaniline?
The InChIKey is KOIDSMYPBGBJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2F3N/c14-10-4-9(5-11(15)13(10)18)19-6-7-1-2-8(16)3-12(7)17/h1-5,19H,6H2.
What are the key properties of 3,5-dichloro-N-[(2,4-difluorophenyl)methyl]-4-fluoroaniline?
3,5-dichloro-N-[(2,4-difluorophenyl)methyl]-4-fluoroaniline has a molecular weight of 306.11 g/mol, XLogP of 5.02, 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-[(2,4-difluorophenyl)methyl]-4-fluoroaniline is sourced from PubChem (CID 107572844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).