4-[1-[(2-bromo-5-fluorophenyl)methylamino]propyl]phenol

C16H17BrFNO — CID 61016007

IUPAC4-[1-[(2-bromo-5-fluorophenyl)methylamino]propyl]phenol
SMILESCCC(NCc1cc(F)ccc1Br)c1ccc(O)cc1
InChIInChI=1S/C16H17BrFNO/c1-2-16(11-3-6-14(20)7-4-11)19-10-12-9-13(18)5-8-15(12)17/h3-9,16,19-20H,2,10H2,1H3
InChIKeyPGPFDFVCDJWFPK-UHFFFAOYSA-N
MW338.22 g/mol
LogP4.53
Rot. Bonds5

About 4-[1-[(2-bromo-5-fluorophenyl)methylamino]propyl]phenol

4-[1-[(2-bromo-5-fluorophenyl)methylamino]propyl]phenol (PubChem CID 61016007) has the molecular formula C16H17BrFNO and a molecular weight of 338.22 g/mol. Its IUPAC name is 4-[1-[(2-bromo-5-fluorophenyl)methylamino]propyl]phenol.

Molecular Properties

Compound Name4-[1-[(2-bromo-5-fluorophenyl)methylamino]propyl]phenol
PubChem CID61016007
Molecular FormulaC16H17BrFNO
Molecular Weight338.22 g/mol
Exact Mass337.05
IUPAC Name4-[1-[(2-bromo-5-fluorophenyl)methylamino]propyl]phenol
SMILESCCC(NCc1cc(F)ccc1Br)c1ccc(O)cc1
InChIInChI=1S/C16H17BrFNO/c1-2-16(11-3-6-14(20)7-4-11)19-10-12-9-13(18)5-8-15(12)17/h3-9,16,19-20H,2,10H2,1H3
InChIKeyPGPFDFVCDJWFPK-UHFFFAOYSA-N
XLogP4.53
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.22
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2-bromo-5-fluorophenyl)methylamino]propyl]phenol?
The IUPAC name of 4-[1-[(2-bromo-5-fluorophenyl)methylamino]propyl]phenol (CID 61016007) is 4-[1-[(2-bromo-5-fluorophenyl)methylamino]propyl]phenol.
What is the SMILES notation for 4-[1-[(2-bromo-5-fluorophenyl)methylamino]propyl]phenol?
The canonical SMILES for 4-[1-[(2-bromo-5-fluorophenyl)methylamino]propyl]phenol is CCC(NCc1cc(F)ccc1Br)c1ccc(O)cc1.
What is the InChIKey of 4-[1-[(2-bromo-5-fluorophenyl)methylamino]propyl]phenol?
The InChIKey is PGPFDFVCDJWFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO/c1-2-16(11-3-6-14(20)7-4-11)19-10-12-9-13(18)5-8-15(12)17/h3-9,16,19-20H,2,10H2,1H3.
What are the key properties of 4-[1-[(2-bromo-5-fluorophenyl)methylamino]propyl]phenol?
4-[1-[(2-bromo-5-fluorophenyl)methylamino]propyl]phenol has a molecular weight of 338.22 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2-bromo-5-fluorophenyl)methylamino]propyl]phenol is sourced from PubChem (CID 61016007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).