2,4,6-trichloro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]aniline

C15H13Cl3FNO — CID 43126432

IUPAC2,4,6-trichloro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]aniline
SMILESCOc1ccc(C(C)Nc2c(Cl)cc(Cl)cc2Cl)cc1F
InChIInChI=1S/C15H13Cl3FNO/c1-8(9-3-4-14(21-2)13(19)5-9)20-15-11(17)6-10(16)7-12(15)18/h3-8,20H,1-2H3
InChIKeyXNXPNSSHNRNZRX-UHFFFAOYSA-N
MW348.63 g/mol
LogP5.97
Rot. Bonds4

About 2,4,6-trichloro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]aniline

2,4,6-trichloro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]aniline (PubChem CID 43126432) has the molecular formula C15H13Cl3FNO and a molecular weight of 348.63 g/mol. Its IUPAC name is 2,4,6-trichloro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]aniline.

Molecular Properties

Compound Name2,4,6-trichloro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]aniline
PubChem CID43126432
Molecular FormulaC15H13Cl3FNO
Molecular Weight348.63 g/mol
Exact Mass347.00
IUPAC Name2,4,6-trichloro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]aniline
SMILESCOc1ccc(C(C)Nc2c(Cl)cc(Cl)cc2Cl)cc1F
InChIInChI=1S/C15H13Cl3FNO/c1-8(9-3-4-14(21-2)13(19)5-9)20-15-11(17)6-10(16)7-12(15)18/h3-8,20H,1-2H3
InChIKeyXNXPNSSHNRNZRX-UHFFFAOYSA-N
XLogP5.97
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.63
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]aniline
CID 43194744
4-bromo-2,6-difluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]aniline
CID 65469450
2,6-dichloro-4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]phenol
CID 107678944
4-bromo-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2,6-dimethylaniline
CID 63448717
5-chloro-N-[1-(3,4-difluorophenyl)ethyl]-2-methoxyaniline
CID 43110360
2-bromo-6-fluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]aniline
CID 107597790
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]aniline
CID 43190042
2,6-dichloro-N-[1-(3,4-difluorophenyl)ethyl]aniline
CID 65468567
2,4-dichloro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]benzamide
CID 16574257
N-[1-(3-chloro-4-fluorophenyl)ethyl]-3,4-dimethoxyaniline
CID 43108298
3-chloro-N-[1-(3-chloro-4-fluorophenyl)ethyl]-4-methoxyaniline
CID 43100313
3,5-dichloro-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]benzenesulfonamide
CID 26012217

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trichloro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]aniline?
The IUPAC name of 2,4,6-trichloro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]aniline (CID 43126432) is 2,4,6-trichloro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]aniline.
What is the SMILES notation for 2,4,6-trichloro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]aniline?
The canonical SMILES for 2,4,6-trichloro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]aniline is COc1ccc(C(C)Nc2c(Cl)cc(Cl)cc2Cl)cc1F.
What is the InChIKey of 2,4,6-trichloro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]aniline?
The InChIKey is XNXPNSSHNRNZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl3FNO/c1-8(9-3-4-14(21-2)13(19)5-9)20-15-11(17)6-10(16)7-12(15)18/h3-8,20H,1-2H3.
What are the key properties of 2,4,6-trichloro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]aniline?
2,4,6-trichloro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]aniline has a molecular weight of 348.63 g/mol, XLogP of 5.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trichloro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]aniline is sourced from PubChem (CID 43126432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).