N-[(3,4-dichlorophenyl)methyl]-2,3,5-trifluoroaniline

C13H8Cl2F3N — CID 55193721

IUPACN-[(3,4-dichlorophenyl)methyl]-2,3,5-trifluoroaniline
SMILESFc1cc(F)c(F)c(NCc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C13H8Cl2F3N/c14-9-2-1-7(3-10(9)15)6-19-12-5-8(16)4-11(17)13(12)18/h1-5,19H,6H2
InChIKeySVFCYAPUDBICHD-UHFFFAOYSA-N
MW306.11 g/mol
LogP5.02
Rot. Bonds3

About N-[(3,4-dichlorophenyl)methyl]-2,3,5-trifluoroaniline

N-[(3,4-dichlorophenyl)methyl]-2,3,5-trifluoroaniline (PubChem CID 55193721) has the molecular formula C13H8Cl2F3N and a molecular weight of 306.11 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-2,3,5-trifluoroaniline.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-2,3,5-trifluoroaniline
PubChem CID55193721
Molecular FormulaC13H8Cl2F3N
Molecular Weight306.11 g/mol
Exact Mass305.00
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-2,3,5-trifluoroaniline
SMILESFc1cc(F)c(F)c(NCc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C13H8Cl2F3N/c14-9-2-1-7(3-10(9)15)6-19-12-5-8(16)4-11(17)13(12)18/h1-5,19H,6H2
InChIKeySVFCYAPUDBICHD-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_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3,4-dichlorophenyl)methyl]-2,3,4-trifluoroaniline
CID 28546142
N-[(3,4-dichlorophenyl)methyl]-2,4,5-trifluoroaniline
CID 63476489
2,3,5-trifluoro-N-[(3-fluoro-4-methylphenyl)methyl]aniline
CID 63645876
N-[(3-bromo-4-fluorophenyl)methyl]-2,3,5-trifluoroaniline
CID 62809903
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2,3,5-trifluoroaniline
CID 62809286
2,3,5-trifluoro-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 62809900
N-[(4-ethoxyphenyl)methyl]-2,3,5-trifluoroaniline
CID 62810857
2-methoxy-5-[(2,3,5-trifluoroanilino)methyl]phenol
CID 62810508
2-chloro-N-[(3,5-difluorophenyl)methyl]-5-fluoroaniline
CID 107526967
N-[(2,4-difluorophenyl)methyl]-2,3,5-trifluoroaniline
CID 55118690
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

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-2,3,5-trifluoroaniline?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-2,3,5-trifluoroaniline (CID 55193721) is N-[(3,4-dichlorophenyl)methyl]-2,3,5-trifluoroaniline.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-2,3,5-trifluoroaniline?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-2,3,5-trifluoroaniline is Fc1cc(F)c(F)c(NCc2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-2,3,5-trifluoroaniline?
The InChIKey is SVFCYAPUDBICHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2F3N/c14-9-2-1-7(3-10(9)15)6-19-12-5-8(16)4-11(17)13(12)18/h1-5,19H,6H2.
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-2,3,5-trifluoroaniline?
N-[(3,4-dichlorophenyl)methyl]-2,3,5-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]-2,3,5-trifluoroaniline is sourced from PubChem (CID 55193721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).