6-bromo-2-[(2-chloro-5-fluorophenyl)methyl]-3-fluoro-N-methylaniline

C14H11BrClF2N — CID 170702746

IUPAC6-bromo-2-[(2-chloro-5-fluorophenyl)methyl]-3-fluoro-N-methylaniline
SMILESCNc1c(Br)ccc(F)c1Cc1cc(F)ccc1Cl
InChIInChI=1S/C14H11BrClF2N/c1-19-14-10(13(18)5-3-11(14)15)7-8-6-9(17)2-4-12(8)16/h2-6,19H,7H2,1H3
InChIKeyXCWIHSZZCSVLRF-UHFFFAOYSA-N
MW346.60 g/mol
LogP5.01
Rot. Bonds3

About 6-bromo-2-[(2-chloro-5-fluorophenyl)methyl]-3-fluoro-N-methylaniline

6-bromo-2-[(2-chloro-5-fluorophenyl)methyl]-3-fluoro-N-methylaniline (PubChem CID 170702746) has the molecular formula C14H11BrClF2N and a molecular weight of 346.60 g/mol. Its IUPAC name is 6-bromo-2-[(2-chloro-5-fluorophenyl)methyl]-3-fluoro-N-methylaniline.

Molecular Properties

Compound Name6-bromo-2-[(2-chloro-5-fluorophenyl)methyl]-3-fluoro-N-methylaniline
PubChem CID170702746
Molecular FormulaC14H11BrClF2N
Molecular Weight346.60 g/mol
Exact Mass344.97
IUPAC Name6-bromo-2-[(2-chloro-5-fluorophenyl)methyl]-3-fluoro-N-methylaniline
SMILESCNc1c(Br)ccc(F)c1Cc1cc(F)ccc1Cl
InChIInChI=1S/C14H11BrClF2N/c1-19-14-10(13(18)5-3-11(14)15)7-8-6-9(17)2-4-12(8)16/h2-6,19H,7H2,1H3
InChIKeyXCWIHSZZCSVLRF-UHFFFAOYSA-N
XLogP5.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.60
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(2-chloro-5-fluorophenyl)methyl]-3-fluoro-N-methylaniline?
The IUPAC name of 6-bromo-2-[(2-chloro-5-fluorophenyl)methyl]-3-fluoro-N-methylaniline (CID 170702746) is 6-bromo-2-[(2-chloro-5-fluorophenyl)methyl]-3-fluoro-N-methylaniline.
What is the SMILES notation for 6-bromo-2-[(2-chloro-5-fluorophenyl)methyl]-3-fluoro-N-methylaniline?
The canonical SMILES for 6-bromo-2-[(2-chloro-5-fluorophenyl)methyl]-3-fluoro-N-methylaniline is CNc1c(Br)ccc(F)c1Cc1cc(F)ccc1Cl.
What is the InChIKey of 6-bromo-2-[(2-chloro-5-fluorophenyl)methyl]-3-fluoro-N-methylaniline?
The InChIKey is XCWIHSZZCSVLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClF2N/c1-19-14-10(13(18)5-3-11(14)15)7-8-6-9(17)2-4-12(8)16/h2-6,19H,7H2,1H3.
What are the key properties of 6-bromo-2-[(2-chloro-5-fluorophenyl)methyl]-3-fluoro-N-methylaniline?
6-bromo-2-[(2-chloro-5-fluorophenyl)methyl]-3-fluoro-N-methylaniline has a molecular weight of 346.60 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[(2-chloro-5-fluorophenyl)methyl]-3-fluoro-N-methylaniline is sourced from PubChem (CID 170702746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).