N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-1,3-benzoxazol-5-amine

C16H14BrFN2O — CID 82964735

IUPACN-[1-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-1,3-benzoxazol-5-amine
SMILESCc1nc2cc(NC(C)c3cc(Br)ccc3F)ccc2o1
InChIInChI=1S/C16H14BrFN2O/c1-9(13-7-11(17)3-5-14(13)18)19-12-4-6-16-15(8-12)20-10(2)21-16/h3-9,19H,1-2H3
InChIKeyWQZBZOTZQOMJPK-UHFFFAOYSA-N
MW349.20 g/mol
LogP5.21
Rot. Bonds3

About N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-1,3-benzoxazol-5-amine

N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-1,3-benzoxazol-5-amine (PubChem CID 82964735) has the molecular formula C16H14BrFN2O and a molecular weight of 349.20 g/mol. Its IUPAC name is N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-1,3-benzoxazol-5-amine.

Molecular Properties

Compound NameN-[1-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-1,3-benzoxazol-5-amine
PubChem CID82964735
Molecular FormulaC16H14BrFN2O
Molecular Weight349.20 g/mol
Exact Mass348.03
IUPAC NameN-[1-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-1,3-benzoxazol-5-amine
SMILESCc1nc2cc(NC(C)c3cc(Br)ccc3F)ccc2o1
InChIInChI=1S/C16H14BrFN2O/c1-9(13-7-11(17)3-5-14(13)18)19-12-4-6-16-15(8-12)20-10(2)21-16/h3-9,19H,1-2H3
InChIKeyWQZBZOTZQOMJPK-UHFFFAOYSA-N
XLogP5.21
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.20
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-1,3-benzoxazol-5-amine
CID 43769785
N-[1-(4-bromothiophen-2-yl)ethyl]-2-methyl-1,3-benzoxazol-5-amine
CID 107167672
N-[1-(5-bromo-2-fluorophenyl)ethyl]-4-fluoro-3-methylaniline
CID 82964329
N-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-1,3-benzoxazol-5-amine
CID 43093225
4-[1-(5-bromo-2-fluorophenyl)ethylamino]phenol
CID 82964843
N-[1-(4-ethylphenyl)ethyl]-2-methyl-1,3-benzoxazol-5-amine
CID 43110726
N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-4-fluoro-3-methylaniline
CID 63476843
N-[1-(2-fluorophenyl)propan-2-yl]-2-methyl-1,3-benzoxazol-5-amine
CID 114828353
2-methyl-N-[1-(1,3-thiazol-5-yl)ethyl]-1,3-benzoxazol-5-amine
CID 115917264
(2R)-N-(3-chloro-4-fluorophenyl)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]propanamide
CID 25474428
5-N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-N,2-N-dimethylpyridine-2,5-diamine
CID 82963519
4-bromo-1-N-(2-methyl-1,3-benzoxazol-5-yl)benzene-1,2-diamine
CID 115125331

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-1,3-benzoxazol-5-amine?
The IUPAC name of N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-1,3-benzoxazol-5-amine (CID 82964735) is N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-1,3-benzoxazol-5-amine.
What is the SMILES notation for N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-1,3-benzoxazol-5-amine?
The canonical SMILES for N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-1,3-benzoxazol-5-amine is Cc1nc2cc(NC(C)c3cc(Br)ccc3F)ccc2o1.
What is the InChIKey of N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-1,3-benzoxazol-5-amine?
The InChIKey is WQZBZOTZQOMJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN2O/c1-9(13-7-11(17)3-5-14(13)18)19-12-4-6-16-15(8-12)20-10(2)21-16/h3-9,19H,1-2H3.
What are the key properties of N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-1,3-benzoxazol-5-amine?
N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-1,3-benzoxazol-5-amine has a molecular weight of 349.20 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-1,3-benzoxazol-5-amine is sourced from PubChem (CID 82964735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).