1-[4-[(2-bromophenyl)methyl-methylamino]-3-fluorophenyl]ethanol

C16H17BrFNO — CID 61416049

IUPAC1-[4-[(2-bromophenyl)methyl-methylamino]-3-fluorophenyl]ethanol
SMILESCC(O)c1ccc(N(C)Cc2ccccc2Br)c(F)c1
InChIInChI=1S/C16H17BrFNO/c1-11(20)12-7-8-16(15(18)9-12)19(2)10-13-5-3-4-6-14(13)17/h3-9,11,20H,10H2,1-2H3
InChIKeySMZQKBWEEJECSR-UHFFFAOYSA-N
MW338.22 g/mol
LogP4.28
Rot. Bonds4

About 1-[4-[(2-bromophenyl)methyl-methylamino]-3-fluorophenyl]ethanol

1-[4-[(2-bromophenyl)methyl-methylamino]-3-fluorophenyl]ethanol (PubChem CID 61416049) has the molecular formula C16H17BrFNO and a molecular weight of 338.22 g/mol. Its IUPAC name is 1-[4-[(2-bromophenyl)methyl-methylamino]-3-fluorophenyl]ethanol.

Molecular Properties

Compound Name1-[4-[(2-bromophenyl)methyl-methylamino]-3-fluorophenyl]ethanol
PubChem CID61416049
Molecular FormulaC16H17BrFNO
Molecular Weight338.22 g/mol
Exact Mass337.05
IUPAC Name1-[4-[(2-bromophenyl)methyl-methylamino]-3-fluorophenyl]ethanol
SMILESCC(O)c1ccc(N(C)Cc2ccccc2Br)c(F)c1
InChIInChI=1S/C16H17BrFNO/c1-11(20)12-7-8-16(15(18)9-12)19(2)10-13-5-3-4-6-14(13)17/h3-9,11,20H,10H2,1-2H3
InChIKeySMZQKBWEEJECSR-UHFFFAOYSA-N
XLogP4.28
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.22
LogP ≤ 54.28
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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Related Compounds

(1R)-1-[3-fluoro-4-[(2-methoxyphenyl)methyl-methylamino]phenyl]ethanol
CID 63371058
(1R)-1-[4-[(4-bromophenyl)methyl-methylamino]-3-fluorophenyl]ethanol
CID 63370984
(1S)-1-[3-bromo-4-[(2-chlorophenyl)methyl-methylamino]phenyl]ethanol
CID 78944634
4-(aminomethyl)-N-[(2-bromophenyl)methyl]-2-fluoro-N-methylaniline
CID 61416419
1-[3-fluoro-4-[(4-fluorophenyl)methyl-methylamino]phenyl]ethanol
CID 61412978
1-[3-fluoro-4-[methyl(2-methylpropyl)amino]phenyl]ethanol
CID 43506175
(1R)-1-[3-fluoro-4-[methyl(propyl)amino]phenyl]ethanol
CID 63370676
4-(1-aminoethyl)-2-bromo-N-[(2-bromophenyl)methyl]-N-methylaniline
CID 63534132
(1S)-1-[3-fluoro-4-[methyl(3-methylbutyl)amino]phenyl]ethanol
CID 55184298
(1R)-1-[4-[benzyl(methyl)amino]-3-bromophenyl]ethanol
CID 55183003
4-(1-aminoethyl)-2-bromo-N-[(2-fluorophenyl)methyl]-N-methylaniline
CID 62910058
1-[3-fluoro-4-[(4-methoxyphenyl)methyl-methylamino]phenyl]ethanol
CID 61417600

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-bromophenyl)methyl-methylamino]-3-fluorophenyl]ethanol?
The IUPAC name of 1-[4-[(2-bromophenyl)methyl-methylamino]-3-fluorophenyl]ethanol (CID 61416049) is 1-[4-[(2-bromophenyl)methyl-methylamino]-3-fluorophenyl]ethanol.
What is the SMILES notation for 1-[4-[(2-bromophenyl)methyl-methylamino]-3-fluorophenyl]ethanol?
The canonical SMILES for 1-[4-[(2-bromophenyl)methyl-methylamino]-3-fluorophenyl]ethanol is CC(O)c1ccc(N(C)Cc2ccccc2Br)c(F)c1.
What is the InChIKey of 1-[4-[(2-bromophenyl)methyl-methylamino]-3-fluorophenyl]ethanol?
The InChIKey is SMZQKBWEEJECSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO/c1-11(20)12-7-8-16(15(18)9-12)19(2)10-13-5-3-4-6-14(13)17/h3-9,11,20H,10H2,1-2H3.
What are the key properties of 1-[4-[(2-bromophenyl)methyl-methylamino]-3-fluorophenyl]ethanol?
1-[4-[(2-bromophenyl)methyl-methylamino]-3-fluorophenyl]ethanol has a molecular weight of 338.22 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-bromophenyl)methyl-methylamino]-3-fluorophenyl]ethanol is sourced from PubChem (CID 61416049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).