2,4,5-trichloro-N-[1-(2-fluorophenyl)ethyl]aniline

C14H11Cl3FN — CID 43108233

IUPAC2,4,5-trichloro-N-[1-(2-fluorophenyl)ethyl]aniline
SMILESCC(Nc1cc(Cl)c(Cl)cc1Cl)c1ccccc1F
InChIInChI=1S/C14H11Cl3FN/c1-8(9-4-2-3-5-13(9)18)19-14-7-11(16)10(15)6-12(14)17/h2-8,19H,1H3
InChIKeyVRVCRKTWGMQGLK-UHFFFAOYSA-N
MW318.61 g/mol
LogP5.96
Rot. Bonds3

About 2,4,5-trichloro-N-[1-(2-fluorophenyl)ethyl]aniline

2,4,5-trichloro-N-[1-(2-fluorophenyl)ethyl]aniline (PubChem CID 43108233) has the molecular formula C14H11Cl3FN and a molecular weight of 318.61 g/mol. Its IUPAC name is 2,4,5-trichloro-N-[1-(2-fluorophenyl)ethyl]aniline.

Molecular Properties

Compound Name2,4,5-trichloro-N-[1-(2-fluorophenyl)ethyl]aniline
PubChem CID43108233
Molecular FormulaC14H11Cl3FN
Molecular Weight318.61 g/mol
Exact Mass316.99
IUPAC Name2,4,5-trichloro-N-[1-(2-fluorophenyl)ethyl]aniline
SMILESCC(Nc1cc(Cl)c(Cl)cc1Cl)c1ccccc1F
InChIInChI=1S/C14H11Cl3FN/c1-8(9-4-2-3-5-13(9)18)19-14-7-11(16)10(15)6-12(14)17/h2-8,19H,1H3
InChIKeyVRVCRKTWGMQGLK-UHFFFAOYSA-N
XLogP5.96
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.61
LogP ≤ 55.96
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

2-fluoro-N-[1-(2-fluorophenyl)ethyl]aniline
CID 43194893
3-chloro-N-[1-(2-fluorophenyl)ethyl]pyridin-4-amine
CID 79838916
4-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]aniline
CID 29291765
4-chloro-2-[1-(2-fluorophenyl)ethylamino]benzoic acid
CID 63512040
2,3,4-trifluoro-N-[1-(2-fluorophenyl)ethyl]aniline
CID 43192515
2,4-dichloro-N-[1-(2-chlorophenyl)ethyl]aniline
CID 43081262
methyl 4-chloro-2-[1-(2-fluorophenyl)ethylamino]benzoate
CID 43680646
5-bromo-4-fluoro-N-[1-(2-fluorophenyl)ethyl]-2-methylaniline
CID 107591660
6-chloro-N-[1-(2-fluorophenyl)ethyl]quinolin-8-amine
CID 43672450
3-chloro-N-[1-(2-fluorophenyl)ethyl]-4-propan-2-yloxyaniline
CID 43727176
2,6-dichloro-N-[1-(2-fluorophenyl)ethyl]-4-nitroaniline
CID 106891498
3-fluoro-N-[1-(2-fluorophenyl)ethyl]-4-methylaniline
CID 43195584

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trichloro-N-[1-(2-fluorophenyl)ethyl]aniline?
The IUPAC name of 2,4,5-trichloro-N-[1-(2-fluorophenyl)ethyl]aniline (CID 43108233) is 2,4,5-trichloro-N-[1-(2-fluorophenyl)ethyl]aniline.
What is the SMILES notation for 2,4,5-trichloro-N-[1-(2-fluorophenyl)ethyl]aniline?
The canonical SMILES for 2,4,5-trichloro-N-[1-(2-fluorophenyl)ethyl]aniline is CC(Nc1cc(Cl)c(Cl)cc1Cl)c1ccccc1F.
What is the InChIKey of 2,4,5-trichloro-N-[1-(2-fluorophenyl)ethyl]aniline?
The InChIKey is VRVCRKTWGMQGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl3FN/c1-8(9-4-2-3-5-13(9)18)19-14-7-11(16)10(15)6-12(14)17/h2-8,19H,1H3.
What are the key properties of 2,4,5-trichloro-N-[1-(2-fluorophenyl)ethyl]aniline?
2,4,5-trichloro-N-[1-(2-fluorophenyl)ethyl]aniline has a molecular weight of 318.61 g/mol, XLogP of 5.96, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trichloro-N-[1-(2-fluorophenyl)ethyl]aniline is sourced from PubChem (CID 43108233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).