N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-1,3-benzoxazol-5-amine

C16H14BrFN2O — CID 43769785

IUPACN-[1-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-1,3-benzoxazol-5-amine
SMILESCc1nc2cc(NC(C)c3ccc(F)c(Br)c3)ccc2o1
InChIInChI=1S/C16H14BrFN2O/c1-9(11-3-5-14(18)13(17)7-11)19-12-4-6-16-15(8-12)20-10(2)21-16/h3-9,19H,1-2H3
InChIKeyNXCWAORDTLYCJV-UHFFFAOYSA-N
MW349.20 g/mol
LogP5.21
Rot. Bonds3

About N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-1,3-benzoxazol-5-amine

N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-1,3-benzoxazol-5-amine (PubChem CID 43769785) has the molecular formula C16H14BrFN2O and a molecular weight of 349.20 g/mol. Its IUPAC name is N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-1,3-benzoxazol-5-amine.

Molecular Properties

Compound NameN-[1-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-1,3-benzoxazol-5-amine
PubChem CID43769785
Molecular FormulaC16H14BrFN2O
Molecular Weight349.20 g/mol
Exact Mass348.03
IUPAC NameN-[1-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-1,3-benzoxazol-5-amine
SMILESCc1nc2cc(NC(C)c3ccc(F)c(Br)c3)ccc2o1
InChIInChI=1S/C16H14BrFN2O/c1-9(11-3-5-14(18)13(17)7-11)19-12-4-6-16-15(8-12)20-10(2)21-16/h3-9,19H,1-2H3
InChIKeyNXCWAORDTLYCJV-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-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-1,3-benzoxazol-5-amine
CID 82964735
N-[1-(4-ethylphenyl)ethyl]-2-methyl-1,3-benzoxazol-5-amine
CID 43110726
N-[1-(4-bromothiophen-2-yl)ethyl]-2-methyl-1,3-benzoxazol-5-amine
CID 107167672
3-bromo-N-[1-(3,5-difluorophenyl)ethyl]-4-fluoroaniline
CID 104775807
N-[1-(3-bromo-4-fluorophenyl)ethyl]aniline
CID 43756125
2-methyl-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1,3-benzoxazol-5-amine
CID 47027516
N-[1-(2-fluorophenyl)propan-2-yl]-2-methyl-1,3-benzoxazol-5-amine
CID 114828353
1-N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 43778749
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
3-bromo-4-fluoro-N-[1-(4-methylsulfanylphenyl)ethyl]aniline
CID 104776069
N-[1-(3-bromo-4-fluorophenyl)ethyl]-3,5-dichloro-4-fluoroaniline
CID 107572700

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-1,3-benzoxazol-5-amine?
The IUPAC name of N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-1,3-benzoxazol-5-amine (CID 43769785) is N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-1,3-benzoxazol-5-amine.
What is the SMILES notation for N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-1,3-benzoxazol-5-amine?
The canonical SMILES for N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-1,3-benzoxazol-5-amine is Cc1nc2cc(NC(C)c3ccc(F)c(Br)c3)ccc2o1.
What is the InChIKey of N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-1,3-benzoxazol-5-amine?
The InChIKey is NXCWAORDTLYCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN2O/c1-9(11-3-5-14(18)13(17)7-11)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-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-1,3-benzoxazol-5-amine?
N-[1-(3-bromo-4-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-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-1,3-benzoxazol-5-amine is sourced from PubChem (CID 43769785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).