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

C16H16BrClFN — CID 59393851

IUPAC3-bromo-N-[(1R)-1-(4-chloro-3-methylphenyl)propyl]-4-fluoroaniline
SMILESCC[C@@H](Nc1ccc(F)c(Br)c1)c1ccc(Cl)c(C)c1
InChIInChI=1S/C16H16BrClFN/c1-3-16(11-4-6-14(18)10(2)8-11)20-12-5-7-15(19)13(17)9-12/h4-9,16,20H,3H2,1-2H3/t16-/m1/s1
InChIKeyVFUCRBUYGJRTPM-MRXNPFEDSA-N
MW356.67 g/mol
LogP6.11
Rot. Bonds4

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

3-bromo-N-[(1R)-1-(4-chloro-3-methylphenyl)propyl]-4-fluoroaniline (PubChem CID 59393851) has the molecular formula C16H16BrClFN and a molecular weight of 356.67 g/mol. Its IUPAC name is 3-bromo-N-[(1R)-1-(4-chloro-3-methylphenyl)propyl]-4-fluoroaniline.

Molecular Properties

Compound Name3-bromo-N-[(1R)-1-(4-chloro-3-methylphenyl)propyl]-4-fluoroaniline
PubChem CID59393851
Molecular FormulaC16H16BrClFN
Molecular Weight356.67 g/mol
Exact Mass355.01
IUPAC Name3-bromo-N-[(1R)-1-(4-chloro-3-methylphenyl)propyl]-4-fluoroaniline
SMILESCC[C@@H](Nc1ccc(F)c(Br)c1)c1ccc(Cl)c(C)c1
InChIInChI=1S/C16H16BrClFN/c1-3-16(11-4-6-14(18)10(2)8-11)20-12-5-7-15(19)13(17)9-12/h4-9,16,20H,3H2,1-2H3/t16-/m1/s1
InChIKeyVFUCRBUYGJRTPM-MRXNPFEDSA-N
XLogP6.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.67
LogP ≤ 56.11
H-Bond Donors ≤ 51
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-fluoroaniline?
The IUPAC name of 3-bromo-N-[(1R)-1-(4-chloro-3-methylphenyl)propyl]-4-fluoroaniline (CID 59393851) is 3-bromo-N-[(1R)-1-(4-chloro-3-methylphenyl)propyl]-4-fluoroaniline.
What is the SMILES notation for 3-bromo-N-[(1R)-1-(4-chloro-3-methylphenyl)propyl]-4-fluoroaniline?
The canonical SMILES for 3-bromo-N-[(1R)-1-(4-chloro-3-methylphenyl)propyl]-4-fluoroaniline is CC[C@@H](Nc1ccc(F)c(Br)c1)c1ccc(Cl)c(C)c1.
What is the InChIKey of 3-bromo-N-[(1R)-1-(4-chloro-3-methylphenyl)propyl]-4-fluoroaniline?
The InChIKey is VFUCRBUYGJRTPM-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H16BrClFN/c1-3-16(11-4-6-14(18)10(2)8-11)20-12-5-7-15(19)13(17)9-12/h4-9,16,20H,3H2,1-2H3/t16-/m1/s1.
What are the key properties of 3-bromo-N-[(1R)-1-(4-chloro-3-methylphenyl)propyl]-4-fluoroaniline?
3-bromo-N-[(1R)-1-(4-chloro-3-methylphenyl)propyl]-4-fluoroaniline has a molecular weight of 356.67 g/mol, XLogP of 6.11, 4 rotatable bonds, 1 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-fluoroaniline is sourced from PubChem (CID 59393851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).