1-[3-fluoro-4-(2,4,5-trichlorophenoxy)phenyl]-N-methylmethanamine

C14H11Cl3FNO — CID 43282453

IUPAC1-[3-fluoro-4-(2,4,5-trichlorophenoxy)phenyl]-N-methylmethanamine
SMILESCNCc1ccc(Oc2cc(Cl)c(Cl)cc2Cl)c(F)c1
InChIInChI=1S/C14H11Cl3FNO/c1-19-7-8-2-3-13(12(18)4-8)20-14-6-10(16)9(15)5-11(14)17/h2-6,19H,7H2,1H3
InChIKeyQFTPIWWFEUZRPJ-UHFFFAOYSA-N
MW334.61 g/mol
LogP5.30
Rot. Bonds4

About 1-[3-fluoro-4-(2,4,5-trichlorophenoxy)phenyl]-N-methylmethanamine

1-[3-fluoro-4-(2,4,5-trichlorophenoxy)phenyl]-N-methylmethanamine (PubChem CID 43282453) has the molecular formula C14H11Cl3FNO and a molecular weight of 334.61 g/mol. Its IUPAC name is 1-[3-fluoro-4-(2,4,5-trichlorophenoxy)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-fluoro-4-(2,4,5-trichlorophenoxy)phenyl]-N-methylmethanamine
PubChem CID43282453
Molecular FormulaC14H11Cl3FNO
Molecular Weight334.61 g/mol
Exact Mass332.99
IUPAC Name1-[3-fluoro-4-(2,4,5-trichlorophenoxy)phenyl]-N-methylmethanamine
SMILESCNCc1ccc(Oc2cc(Cl)c(Cl)cc2Cl)c(F)c1
InChIInChI=1S/C14H11Cl3FNO/c1-19-7-8-2-3-13(12(18)4-8)20-14-6-10(16)9(15)5-11(14)17/h2-6,19H,7H2,1H3
InChIKeyQFTPIWWFEUZRPJ-UHFFFAOYSA-N
XLogP5.30
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.61
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-chloro-2-methylphenoxy)-3-fluorophenyl]-N-methylmethanamine
CID 43283411
1-[4-(3,5-dichlorophenoxy)-3-fluorophenyl]-N-methylmethanamine
CID 43622080
1-[3-chloro-4-(2,5-difluorophenoxy)phenyl]-N-methylmethanamine
CID 81155141
N-[[4-(4-bromo-2,5-dichlorophenoxy)-3-fluorophenyl]methyl]ethanamine
CID 107659542
1-[4-(3,5-difluorophenoxy)-3-fluorophenyl]-N-methylmethanamine
CID 55112432
1-[4-(5-bromo-2-fluorophenoxy)-3-fluorophenyl]-N-methylmethanamine
CID 114674328
1-[4-[(4-chlorophenyl)methoxy]-3-fluorophenyl]-N-methylmethanamine
CID 107686447
1-[3-chloro-4-[(3,4-difluorophenyl)methoxy]phenyl]-N-methylmethanamine
CID 82918677
1-[3-fluoro-4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-N-methylmethanamine
CID 43282865
1-[3-chloro-4-(4-chloro-2-methylphenoxy)phenyl]-N-methylmethanamine
CID 81154995
N-[[4-(2,5-dichlorophenoxy)-3-fluorophenyl]methyl]ethanamine
CID 43282679
N-[[4-(2-chloro-5-methylphenoxy)-3-fluorophenyl]methyl]propan-2-amine
CID 43283818

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(2,4,5-trichlorophenoxy)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[3-fluoro-4-(2,4,5-trichlorophenoxy)phenyl]-N-methylmethanamine (CID 43282453) is 1-[3-fluoro-4-(2,4,5-trichlorophenoxy)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-fluoro-4-(2,4,5-trichlorophenoxy)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-fluoro-4-(2,4,5-trichlorophenoxy)phenyl]-N-methylmethanamine is CNCc1ccc(Oc2cc(Cl)c(Cl)cc2Cl)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-(2,4,5-trichlorophenoxy)phenyl]-N-methylmethanamine?
The InChIKey is QFTPIWWFEUZRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl3FNO/c1-19-7-8-2-3-13(12(18)4-8)20-14-6-10(16)9(15)5-11(14)17/h2-6,19H,7H2,1H3.
What are the key properties of 1-[3-fluoro-4-(2,4,5-trichlorophenoxy)phenyl]-N-methylmethanamine?
1-[3-fluoro-4-(2,4,5-trichlorophenoxy)phenyl]-N-methylmethanamine has a molecular weight of 334.61 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(2,4,5-trichlorophenoxy)phenyl]-N-methylmethanamine is sourced from PubChem (CID 43282453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).