N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-4-fluoro-3-methylaniline

C15H13Cl2F2N — CID 63476345

IUPACN-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-4-fluoro-3-methylaniline
SMILESCc1cc(NC(C)c2c(Cl)ccc(F)c2Cl)ccc1F
InChIInChI=1S/C15H13Cl2F2N/c1-8-7-10(3-5-12(8)18)20-9(2)14-11(16)4-6-13(19)15(14)17/h3-7,9,20H,1-2H3
InChIKeyYSLHMLXOIVRISK-UHFFFAOYSA-N
MW316.18 g/mol
LogP5.75
Rot. Bonds3

About N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-4-fluoro-3-methylaniline

N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-4-fluoro-3-methylaniline (PubChem CID 63476345) has the molecular formula C15H13Cl2F2N and a molecular weight of 316.18 g/mol. Its IUPAC name is N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-4-fluoro-3-methylaniline.

Molecular Properties

Compound NameN-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-4-fluoro-3-methylaniline
PubChem CID63476345
Molecular FormulaC15H13Cl2F2N
Molecular Weight316.18 g/mol
Exact Mass315.04
IUPAC NameN-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-4-fluoro-3-methylaniline
SMILESCc1cc(NC(C)c2c(Cl)ccc(F)c2Cl)ccc1F
InChIInChI=1S/C15H13Cl2F2N/c1-8-7-10(3-5-12(8)18)20-9(2)14-11(16)4-6-13(19)15(14)17/h3-7,9,20H,1-2H3
InChIKeyYSLHMLXOIVRISK-UHFFFAOYSA-N
XLogP5.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.18
LogP ≤ 55.75
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

3,5-dichloro-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]aniline
CID 43545046
2,6-dichloro-4-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]phenol
CID 107679459
N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,5-dimethylaniline
CID 43545101
2-chloro-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-methylaniline
CID 107631308
4-chloro-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-fluoroaniline
CID 43716586
3-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]benzoic acid
CID 43545183
3-chloro-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methylaniline
CID 43545032
N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methoxy-5-methylaniline
CID 43545055
4-fluoro-3-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]aniline
CID 62810732
N-[1-(4-tert-butylphenyl)ethyl]-4-fluoro-3-methylaniline
CID 63476341
N-[1-(5-bromo-2-fluorophenyl)ethyl]-4-fluoro-3-methylaniline
CID 82964329
3-chloro-4-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]benzonitrile
CID 107807600

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-4-fluoro-3-methylaniline?
The IUPAC name of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-4-fluoro-3-methylaniline (CID 63476345) is N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-4-fluoro-3-methylaniline.
What is the SMILES notation for N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-4-fluoro-3-methylaniline?
The canonical SMILES for N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-4-fluoro-3-methylaniline is Cc1cc(NC(C)c2c(Cl)ccc(F)c2Cl)ccc1F.
What is the InChIKey of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-4-fluoro-3-methylaniline?
The InChIKey is YSLHMLXOIVRISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2F2N/c1-8-7-10(3-5-12(8)18)20-9(2)14-11(16)4-6-13(19)15(14)17/h3-7,9,20H,1-2H3.
What are the key properties of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-4-fluoro-3-methylaniline?
N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-4-fluoro-3-methylaniline has a molecular weight of 316.18 g/mol, XLogP of 5.75, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-4-fluoro-3-methylaniline is sourced from PubChem (CID 63476345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).