N-[(4-bromophenyl)methyl]-4-fluoro-N-propan-2-ylaniline

C16H17BrFN — CID 66614972

IUPACN-[(4-bromophenyl)methyl]-4-fluoro-N-propan-2-ylaniline
SMILESCC(C)N(Cc1ccc(Br)cc1)c1ccc(F)cc1
InChIInChI=1S/C16H17BrFN/c1-12(2)19(16-9-7-15(18)8-10-16)11-13-3-5-14(17)6-4-13/h3-10,12H,11H2,1-2H3
InChIKeyJWMSYPHPOOJVGO-UHFFFAOYSA-N
MW322.22 g/mol
LogP5.00
Rot. Bonds4

About N-[(4-bromophenyl)methyl]-4-fluoro-N-propan-2-ylaniline

N-[(4-bromophenyl)methyl]-4-fluoro-N-propan-2-ylaniline (PubChem CID 66614972) has the molecular formula C16H17BrFN and a molecular weight of 322.22 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-4-fluoro-N-propan-2-ylaniline.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-4-fluoro-N-propan-2-ylaniline
PubChem CID66614972
Molecular FormulaC16H17BrFN
Molecular Weight322.22 g/mol
Exact Mass321.05
IUPAC NameN-[(4-bromophenyl)methyl]-4-fluoro-N-propan-2-ylaniline
SMILESCC(C)N(Cc1ccc(Br)cc1)c1ccc(F)cc1
InChIInChI=1S/C16H17BrFN/c1-12(2)19(16-9-7-15(18)8-10-16)11-13-3-5-14(17)6-4-13/h3-10,12H,11H2,1-2H3
InChIKeyJWMSYPHPOOJVGO-UHFFFAOYSA-N
XLogP5.00
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.22
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-4-fluoro-N-propan-2-ylaniline?
The IUPAC name of N-[(4-bromophenyl)methyl]-4-fluoro-N-propan-2-ylaniline (CID 66614972) is N-[(4-bromophenyl)methyl]-4-fluoro-N-propan-2-ylaniline.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-4-fluoro-N-propan-2-ylaniline?
The canonical SMILES for N-[(4-bromophenyl)methyl]-4-fluoro-N-propan-2-ylaniline is CC(C)N(Cc1ccc(Br)cc1)c1ccc(F)cc1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-4-fluoro-N-propan-2-ylaniline?
The InChIKey is JWMSYPHPOOJVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFN/c1-12(2)19(16-9-7-15(18)8-10-16)11-13-3-5-14(17)6-4-13/h3-10,12H,11H2,1-2H3.
What are the key properties of N-[(4-bromophenyl)methyl]-4-fluoro-N-propan-2-ylaniline?
N-[(4-bromophenyl)methyl]-4-fluoro-N-propan-2-ylaniline has a molecular weight of 322.22 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-4-fluoro-N-propan-2-ylaniline is sourced from PubChem (CID 66614972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).