2-[(4-bromo-3-fluorophenyl)methylamino]-3-phenylpropan-1-ol

C16H17BrFNO — CID 81002992

IUPAC2-[(4-bromo-3-fluorophenyl)methylamino]-3-phenylpropan-1-ol
SMILESOCC(Cc1ccccc1)NCc1ccc(Br)c(F)c1
InChIInChI=1S/C16H17BrFNO/c17-15-7-6-13(9-16(15)18)10-19-14(11-20)8-12-4-2-1-3-5-12/h1-7,9,14,19-20H,8,10-11H2
InChIKeyRKFNVWRXPLRKPR-UHFFFAOYSA-N
MW338.22 g/mol
LogP3.28
Rot. Bonds6

About 2-[(4-bromo-3-fluorophenyl)methylamino]-3-phenylpropan-1-ol

2-[(4-bromo-3-fluorophenyl)methylamino]-3-phenylpropan-1-ol (PubChem CID 81002992) has the molecular formula C16H17BrFNO and a molecular weight of 338.22 g/mol. Its IUPAC name is 2-[(4-bromo-3-fluorophenyl)methylamino]-3-phenylpropan-1-ol.

Molecular Properties

Compound Name2-[(4-bromo-3-fluorophenyl)methylamino]-3-phenylpropan-1-ol
PubChem CID81002992
Molecular FormulaC16H17BrFNO
Molecular Weight338.22 g/mol
Exact Mass337.05
IUPAC Name2-[(4-bromo-3-fluorophenyl)methylamino]-3-phenylpropan-1-ol
SMILESOCC(Cc1ccccc1)NCc1ccc(Br)c(F)c1
InChIInChI=1S/C16H17BrFNO/c17-15-7-6-13(9-16(15)18)10-19-14(11-20)8-12-4-2-1-3-5-12/h1-7,9,14,19-20H,8,10-11H2
InChIKeyRKFNVWRXPLRKPR-UHFFFAOYSA-N
XLogP3.28
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.22
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(4-bromo-3-fluorophenyl)methylamino]-3-phenylpropan-1-ol
CID 102610133
(2R)-2-[(4-chloro-3-fluorophenyl)methylamino]-3-phenylpropan-1-ol
CID 104922916
(2R)-2-[(3-bromo-4-methylphenyl)methylamino]-3-phenylpropan-1-ol
CID 104922947
4-[[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]phenol
CID 102809787
(2R)-2-[[3-(difluoromethyl)phenyl]methylamino]-3-phenylpropan-1-ol
CID 107860721
(2S)-2-[(2-bromo-4-chlorophenyl)methylamino]-3-phenylpropan-1-ol
CID 102610113
(2R)-2-[(2,5-difluorophenyl)methylamino]-3-phenylpropan-1-ol
CID 104922865
3-fluoro-5-[[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]phenol
CID 104922782
2-[(4-bromo-3-fluorophenyl)methylamino]propanoic acid
CID 81436719
2-[(3,4-dibromophenyl)methylamino]propane-1,3-diol
CID 75525106
2-[(4-bromo-5-methylthiophen-2-yl)methylamino]-3-phenylpropan-1-ol
CID 102835691
2-[(2-bromo-5-methoxyphenyl)methylamino]-3-phenylpropan-1-ol
CID 65323842

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-fluorophenyl)methylamino]-3-phenylpropan-1-ol?
The IUPAC name of 2-[(4-bromo-3-fluorophenyl)methylamino]-3-phenylpropan-1-ol (CID 81002992) is 2-[(4-bromo-3-fluorophenyl)methylamino]-3-phenylpropan-1-ol.
What is the SMILES notation for 2-[(4-bromo-3-fluorophenyl)methylamino]-3-phenylpropan-1-ol?
The canonical SMILES for 2-[(4-bromo-3-fluorophenyl)methylamino]-3-phenylpropan-1-ol is OCC(Cc1ccccc1)NCc1ccc(Br)c(F)c1.
What is the InChIKey of 2-[(4-bromo-3-fluorophenyl)methylamino]-3-phenylpropan-1-ol?
The InChIKey is RKFNVWRXPLRKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO/c17-15-7-6-13(9-16(15)18)10-19-14(11-20)8-12-4-2-1-3-5-12/h1-7,9,14,19-20H,8,10-11H2.
What are the key properties of 2-[(4-bromo-3-fluorophenyl)methylamino]-3-phenylpropan-1-ol?
2-[(4-bromo-3-fluorophenyl)methylamino]-3-phenylpropan-1-ol has a molecular weight of 338.22 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-fluorophenyl)methylamino]-3-phenylpropan-1-ol is sourced from PubChem (CID 81002992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).