N-[1-(2,4-dichlorophenyl)propyl]-3,4,5-trifluoroaniline

C15H12Cl2F3N — CID 63478229

IUPACN-[1-(2,4-dichlorophenyl)propyl]-3,4,5-trifluoroaniline
SMILESCCC(Nc1cc(F)c(F)c(F)c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H12Cl2F3N/c1-2-14(10-4-3-8(16)5-11(10)17)21-9-6-12(18)15(20)13(19)7-9/h3-7,14,21H,2H2,1H3
InChIKeyHSYNTCBAXFYDKP-UHFFFAOYSA-N
MW334.17 g/mol
LogP5.97
Rot. Bonds4

About N-[1-(2,4-dichlorophenyl)propyl]-3,4,5-trifluoroaniline

N-[1-(2,4-dichlorophenyl)propyl]-3,4,5-trifluoroaniline (PubChem CID 63478229) has the molecular formula C15H12Cl2F3N and a molecular weight of 334.17 g/mol. Its IUPAC name is N-[1-(2,4-dichlorophenyl)propyl]-3,4,5-trifluoroaniline.

Molecular Properties

Compound NameN-[1-(2,4-dichlorophenyl)propyl]-3,4,5-trifluoroaniline
PubChem CID63478229
Molecular FormulaC15H12Cl2F3N
Molecular Weight334.17 g/mol
Exact Mass333.03
IUPAC NameN-[1-(2,4-dichlorophenyl)propyl]-3,4,5-trifluoroaniline
SMILESCCC(Nc1cc(F)c(F)c(F)c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H12Cl2F3N/c1-2-14(10-4-3-8(16)5-11(10)17)21-9-6-12(18)15(20)13(19)7-9/h3-7,14,21H,2H2,1H3
InChIKeyHSYNTCBAXFYDKP-UHFFFAOYSA-N
XLogP5.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.17
LogP ≤ 55.97
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-[1-(2,4-dichlorophenyl)propyl]-3,4-difluoroaniline
CID 43503317
4-[1-(2,4-dichlorophenyl)propylamino]-2-fluorophenol
CID 64794999
2,6-dichloro-4-[1-(2,4-dichlorophenyl)propylamino]phenol
CID 107679171
5-chloro-N-[1-(2,4-dichlorophenyl)propyl]-2-fluoroaniline
CID 43503454
N-[1-(2,4-dichlorophenyl)propyl]-3-fluoro-4-methoxyaniline
CID 43503453
N-[1-(2,4-dichlorophenyl)propyl]-2,3,4-trifluoroaniline
CID 43503301
N-[1-(2,4-dichlorophenyl)propyl]-2,6-difluoro-3-methylaniline
CID 82799478
N-[1-(2,4-dichlorophenyl)propyl]-4-methylsulfanylaniline
CID 43503298
N-[1-(2,4-dichlorophenyl)propyl]-4-propan-2-ylaniline
CID 43503309
3-chloro-N-[1-(2,4-dichlorophenyl)propyl]-4-methylaniline
CID 43503285
2-chloro-N-[1-(2,4-dichlorophenyl)propyl]-5-fluoroaniline
CID 107527392
4-bromo-N-[1-(2,4-dichlorophenyl)propyl]-2,6-difluoroaniline
CID 65468515

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dichlorophenyl)propyl]-3,4,5-trifluoroaniline?
The IUPAC name of N-[1-(2,4-dichlorophenyl)propyl]-3,4,5-trifluoroaniline (CID 63478229) is N-[1-(2,4-dichlorophenyl)propyl]-3,4,5-trifluoroaniline.
What is the SMILES notation for N-[1-(2,4-dichlorophenyl)propyl]-3,4,5-trifluoroaniline?
The canonical SMILES for N-[1-(2,4-dichlorophenyl)propyl]-3,4,5-trifluoroaniline is CCC(Nc1cc(F)c(F)c(F)c1)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[1-(2,4-dichlorophenyl)propyl]-3,4,5-trifluoroaniline?
The InChIKey is HSYNTCBAXFYDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2F3N/c1-2-14(10-4-3-8(16)5-11(10)17)21-9-6-12(18)15(20)13(19)7-9/h3-7,14,21H,2H2,1H3.
What are the key properties of N-[1-(2,4-dichlorophenyl)propyl]-3,4,5-trifluoroaniline?
N-[1-(2,4-dichlorophenyl)propyl]-3,4,5-trifluoroaniline has a molecular weight of 334.17 g/mol, XLogP of 5.97, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dichlorophenyl)propyl]-3,4,5-trifluoroaniline is sourced from PubChem (CID 63478229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).