4-[3-[(5-bromo-2-fluorophenyl)methylamino]butyl]phenol

C17H19BrFNO — CID 43746672

IUPAC4-[3-[(5-bromo-2-fluorophenyl)methylamino]butyl]phenol
SMILESCC(CCc1ccc(O)cc1)NCc1cc(Br)ccc1F
InChIInChI=1S/C17H19BrFNO/c1-12(2-3-13-4-7-16(21)8-5-13)20-11-14-10-15(18)6-9-17(14)19/h4-10,12,20-21H,2-3,11H2,1H3
InChIKeyIQNNSZQWBNRPPP-UHFFFAOYSA-N
MW352.25 g/mol
LogP4.40
Rot. Bonds6

About 4-[3-[(5-bromo-2-fluorophenyl)methylamino]butyl]phenol

4-[3-[(5-bromo-2-fluorophenyl)methylamino]butyl]phenol (PubChem CID 43746672) has the molecular formula C17H19BrFNO and a molecular weight of 352.25 g/mol. Its IUPAC name is 4-[3-[(5-bromo-2-fluorophenyl)methylamino]butyl]phenol.

Molecular Properties

Compound Name4-[3-[(5-bromo-2-fluorophenyl)methylamino]butyl]phenol
PubChem CID43746672
Molecular FormulaC17H19BrFNO
Molecular Weight352.25 g/mol
Exact Mass351.06
IUPAC Name4-[3-[(5-bromo-2-fluorophenyl)methylamino]butyl]phenol
SMILESCC(CCc1ccc(O)cc1)NCc1cc(Br)ccc1F
InChIInChI=1S/C17H19BrFNO/c1-12(2-3-13-4-7-16(21)8-5-13)20-11-14-10-15(18)6-9-17(14)19/h4-10,12,20-21H,2-3,11H2,1H3
InChIKeyIQNNSZQWBNRPPP-UHFFFAOYSA-N
XLogP4.40
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(5-bromo-2-fluorophenyl)methylamino]butyl]phenol?
The IUPAC name of 4-[3-[(5-bromo-2-fluorophenyl)methylamino]butyl]phenol (CID 43746672) is 4-[3-[(5-bromo-2-fluorophenyl)methylamino]butyl]phenol.
What is the SMILES notation for 4-[3-[(5-bromo-2-fluorophenyl)methylamino]butyl]phenol?
The canonical SMILES for 4-[3-[(5-bromo-2-fluorophenyl)methylamino]butyl]phenol is CC(CCc1ccc(O)cc1)NCc1cc(Br)ccc1F.
What is the InChIKey of 4-[3-[(5-bromo-2-fluorophenyl)methylamino]butyl]phenol?
The InChIKey is IQNNSZQWBNRPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFNO/c1-12(2-3-13-4-7-16(21)8-5-13)20-11-14-10-15(18)6-9-17(14)19/h4-10,12,20-21H,2-3,11H2,1H3.
What are the key properties of 4-[3-[(5-bromo-2-fluorophenyl)methylamino]butyl]phenol?
4-[3-[(5-bromo-2-fluorophenyl)methylamino]butyl]phenol has a molecular weight of 352.25 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(5-bromo-2-fluorophenyl)methylamino]butyl]phenol is sourced from PubChem (CID 43746672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).