N-[(3,4-dichlorophenyl)methyl]-2,3,4-trifluoroaniline

C13H8Cl2F3N — CID 28546142

IUPACN-[(3,4-dichlorophenyl)methyl]-2,3,4-trifluoroaniline
SMILESFc1ccc(NCc2ccc(Cl)c(Cl)c2)c(F)c1F
InChIInChI=1S/C13H8Cl2F3N/c14-8-2-1-7(5-9(8)15)6-19-11-4-3-10(16)12(17)13(11)18/h1-5,19H,6H2
InChIKeySTHGSXPKNPSUGF-UHFFFAOYSA-N
MW306.11 g/mol
LogP5.02
Rot. Bonds3

About N-[(3,4-dichlorophenyl)methyl]-2,3,4-trifluoroaniline

N-[(3,4-dichlorophenyl)methyl]-2,3,4-trifluoroaniline (PubChem CID 28546142) has the molecular formula C13H8Cl2F3N and a molecular weight of 306.11 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-2,3,4-trifluoroaniline.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-2,3,4-trifluoroaniline
PubChem CID28546142
Molecular FormulaC13H8Cl2F3N
Molecular Weight306.11 g/mol
Exact Mass305.00
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-2,3,4-trifluoroaniline
SMILESFc1ccc(NCc2ccc(Cl)c(Cl)c2)c(F)c1F
InChIInChI=1S/C13H8Cl2F3N/c14-8-2-1-7(5-9(8)15)6-19-11-4-3-10(16)12(17)13(11)18/h1-5,19H,6H2
InChIKeySTHGSXPKNPSUGF-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

N-[(3,4-dichlorophenyl)methyl]-2,4,5-trifluoroaniline
CID 63476489
N-[(3,4-dichlorophenyl)methyl]-2,3,5-trifluoroaniline
CID 55193721
4-chloro-N-[(3,4-dichlorophenyl)methyl]-2-methylaniline
CID 28545153
4-chloro-1-N-[(3,4-dichlorophenyl)methyl]benzene-1,2-diamine
CID 14953004
N-[(6-chloro-3-pyridinyl)methyl]-2,3,4-trifluoroaniline
CID 163207536
N-[(3,4-dichlorophenyl)methyl]-2-fluoro-5-nitroaniline
CID 43719036
N-[(3-bromo-4-chlorophenyl)methyl]-4-chloro-2-fluoroaniline
CID 83236223
4-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-2-methylaniline
CID 63420408
2-bromo-4-[(2,3,4-trifluoroanilino)methyl]phenol
CID 63045152
2,3,4-trifluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]aniline
CID 43090343
3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]pyridin-4-amine
CID 79839987
2,3,4-trifluoro-N-(1H-indol-5-ylmethyl)aniline
CID 102909199

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-2,3,4-trifluoroaniline?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-2,3,4-trifluoroaniline (CID 28546142) is N-[(3,4-dichlorophenyl)methyl]-2,3,4-trifluoroaniline.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-2,3,4-trifluoroaniline?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-2,3,4-trifluoroaniline is Fc1ccc(NCc2ccc(Cl)c(Cl)c2)c(F)c1F.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-2,3,4-trifluoroaniline?
The InChIKey is STHGSXPKNPSUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2F3N/c14-8-2-1-7(5-9(8)15)6-19-11-4-3-10(16)12(17)13(11)18/h1-5,19H,6H2.
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-2,3,4-trifluoroaniline?
N-[(3,4-dichlorophenyl)methyl]-2,3,4-trifluoroaniline 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 N-[(3,4-dichlorophenyl)methyl]-2,3,4-trifluoroaniline is sourced from PubChem (CID 28546142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).