3-bromo-N-[(1R)-1-(4-chloro-3-methylphenyl)propyl]-4-fluoro-N-methylaniline

C17H18BrClFN — CID 59393842

IUPAC3-bromo-N-[(1R)-1-(4-chloro-3-methylphenyl)propyl]-4-fluoro-N-methylaniline
SMILESCC[C@H](c1ccc(Cl)c(C)c1)N(C)c1ccc(F)c(Br)c1
InChIInChI=1S/C17H18BrClFN/c1-4-17(12-5-7-15(19)11(2)9-12)21(3)13-6-8-16(20)14(18)10-13/h5-10,17H,4H2,1-3H3/t17-/m1/s1
InChIKeyGYBHYNNKLOWSHX-QGZVFWFLSA-N
MW370.69 g/mol
LogP6.14
Rot. Bonds4

About 3-bromo-N-[(1R)-1-(4-chloro-3-methylphenyl)propyl]-4-fluoro-N-methylaniline

3-bromo-N-[(1R)-1-(4-chloro-3-methylphenyl)propyl]-4-fluoro-N-methylaniline (PubChem CID 59393842) has the molecular formula C17H18BrClFN and a molecular weight of 370.69 g/mol. Its IUPAC name is 3-bromo-N-[(1R)-1-(4-chloro-3-methylphenyl)propyl]-4-fluoro-N-methylaniline.

Molecular Properties

Compound Name3-bromo-N-[(1R)-1-(4-chloro-3-methylphenyl)propyl]-4-fluoro-N-methylaniline
PubChem CID59393842
Molecular FormulaC17H18BrClFN
Molecular Weight370.69 g/mol
Exact Mass369.03
IUPAC Name3-bromo-N-[(1R)-1-(4-chloro-3-methylphenyl)propyl]-4-fluoro-N-methylaniline
SMILESCC[C@H](c1ccc(Cl)c(C)c1)N(C)c1ccc(F)c(Br)c1
InChIInChI=1S/C17H18BrClFN/c1-4-17(12-5-7-15(19)11(2)9-12)21(3)13-6-8-16(20)14(18)10-13/h5-10,17H,4H2,1-3H3/t17-/m1/s1
InChIKeyGYBHYNNKLOWSHX-QGZVFWFLSA-N
XLogP6.14
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.69
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(1R)-1-(4-chloro-3-methylphenyl)propyl]-4-fluoro-N-methylaniline?
The IUPAC name of 3-bromo-N-[(1R)-1-(4-chloro-3-methylphenyl)propyl]-4-fluoro-N-methylaniline (CID 59393842) is 3-bromo-N-[(1R)-1-(4-chloro-3-methylphenyl)propyl]-4-fluoro-N-methylaniline.
What is the SMILES notation for 3-bromo-N-[(1R)-1-(4-chloro-3-methylphenyl)propyl]-4-fluoro-N-methylaniline?
The canonical SMILES for 3-bromo-N-[(1R)-1-(4-chloro-3-methylphenyl)propyl]-4-fluoro-N-methylaniline is CC[C@H](c1ccc(Cl)c(C)c1)N(C)c1ccc(F)c(Br)c1.
What is the InChIKey of 3-bromo-N-[(1R)-1-(4-chloro-3-methylphenyl)propyl]-4-fluoro-N-methylaniline?
The InChIKey is GYBHYNNKLOWSHX-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H18BrClFN/c1-4-17(12-5-7-15(19)11(2)9-12)21(3)13-6-8-16(20)14(18)10-13/h5-10,17H,4H2,1-3H3/t17-/m1/s1.
What are the key properties of 3-bromo-N-[(1R)-1-(4-chloro-3-methylphenyl)propyl]-4-fluoro-N-methylaniline?
3-bromo-N-[(1R)-1-(4-chloro-3-methylphenyl)propyl]-4-fluoro-N-methylaniline has a molecular weight of 370.69 g/mol, XLogP of 6.14, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(1R)-1-(4-chloro-3-methylphenyl)propyl]-4-fluoro-N-methylaniline is sourced from PubChem (CID 59393842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).