[2-bromo-4-[ethyl-[(4-fluorophenyl)methyl]amino]phenyl]methanol

C16H17BrFNO — CID 155812949

IUPAC[2-bromo-4-[ethyl-[(4-fluorophenyl)methyl]amino]phenyl]methanol
SMILESCCN(Cc1ccc(F)cc1)c1ccc(CO)c(Br)c1
InChIInChI=1S/C16H17BrFNO/c1-2-19(10-12-3-6-14(18)7-4-12)15-8-5-13(11-20)16(17)9-15/h3-9,20H,2,10-11H2,1H3
InChIKeySSTIWWIFORTPAO-UHFFFAOYSA-N
MW338.22 g/mol
LogP4.11
Rot. Bonds5

About [2-bromo-4-[ethyl-[(4-fluorophenyl)methyl]amino]phenyl]methanol

[2-bromo-4-[ethyl-[(4-fluorophenyl)methyl]amino]phenyl]methanol (PubChem CID 155812949) has the molecular formula C16H17BrFNO and a molecular weight of 338.22 g/mol. Its IUPAC name is [2-bromo-4-[ethyl-[(4-fluorophenyl)methyl]amino]phenyl]methanol.

Molecular Properties

Compound Name[2-bromo-4-[ethyl-[(4-fluorophenyl)methyl]amino]phenyl]methanol
PubChem CID155812949
Molecular FormulaC16H17BrFNO
Molecular Weight338.22 g/mol
Exact Mass337.05
IUPAC Name[2-bromo-4-[ethyl-[(4-fluorophenyl)methyl]amino]phenyl]methanol
SMILESCCN(Cc1ccc(F)cc1)c1ccc(CO)c(Br)c1
InChIInChI=1S/C16H17BrFNO/c1-2-19(10-12-3-6-14(18)7-4-12)15-8-5-13(11-20)16(17)9-15/h3-9,20H,2,10-11H2,1H3
InChIKeySSTIWWIFORTPAO-UHFFFAOYSA-N
XLogP4.11
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.22
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[ethyl-[(4-fluorophenyl)methyl]amino]phenyl]methanol?
The IUPAC name of [2-bromo-4-[ethyl-[(4-fluorophenyl)methyl]amino]phenyl]methanol (CID 155812949) is [2-bromo-4-[ethyl-[(4-fluorophenyl)methyl]amino]phenyl]methanol.
What is the SMILES notation for [2-bromo-4-[ethyl-[(4-fluorophenyl)methyl]amino]phenyl]methanol?
The canonical SMILES for [2-bromo-4-[ethyl-[(4-fluorophenyl)methyl]amino]phenyl]methanol is CCN(Cc1ccc(F)cc1)c1ccc(CO)c(Br)c1.
What is the InChIKey of [2-bromo-4-[ethyl-[(4-fluorophenyl)methyl]amino]phenyl]methanol?
The InChIKey is SSTIWWIFORTPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO/c1-2-19(10-12-3-6-14(18)7-4-12)15-8-5-13(11-20)16(17)9-15/h3-9,20H,2,10-11H2,1H3.
What are the key properties of [2-bromo-4-[ethyl-[(4-fluorophenyl)methyl]amino]phenyl]methanol?
[2-bromo-4-[ethyl-[(4-fluorophenyl)methyl]amino]phenyl]methanol has a molecular weight of 338.22 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-[ethyl-[(4-fluorophenyl)methyl]amino]phenyl]methanol is sourced from PubChem (CID 155812949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).