4-[1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)propan-2-yl]aniline

C16H14ClFN2O — CID 104503233

IUPAC4-[1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)propan-2-yl]aniline
SMILESCC(Cc1nc2cc(Cl)c(F)cc2o1)c1ccc(N)cc1
InChIInChI=1S/C16H14ClFN2O/c1-9(10-2-4-11(19)5-3-10)6-16-20-14-7-12(17)13(18)8-15(14)21-16/h2-5,7-9H,6,19H2,1H3
InChIKeyINJVUZZYZJAPCN-UHFFFAOYSA-N
MW304.75 g/mol
LogP4.55
Rot. Bonds3

About 4-[1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)propan-2-yl]aniline

4-[1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)propan-2-yl]aniline (PubChem CID 104503233) has the molecular formula C16H14ClFN2O and a molecular weight of 304.75 g/mol. Its IUPAC name is 4-[1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)propan-2-yl]aniline.

Molecular Properties

Compound Name4-[1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)propan-2-yl]aniline
PubChem CID104503233
Molecular FormulaC16H14ClFN2O
Molecular Weight304.75 g/mol
Exact Mass304.08
IUPAC Name4-[1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)propan-2-yl]aniline
SMILESCC(Cc1nc2cc(Cl)c(F)cc2o1)c1ccc(N)cc1
InChIInChI=1S/C16H14ClFN2O/c1-9(10-2-4-11(19)5-3-10)6-16-20-14-7-12(17)13(18)8-15(14)21-16/h2-5,7-9H,6,19H2,1H3
InChIKeyINJVUZZYZJAPCN-UHFFFAOYSA-N
XLogP4.55
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.75
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-3-methylbutan-2-amine
CID 82720461
4-[1-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)propan-2-yl]aniline
CID 104503235
6-chloro-2-(2,2-dimethylpropyl)-5-fluoro-1,3-benzoxazole
CID 82231943
4-(6-chloro-5-fluoro-1,3-benzoxazol-2-yl)aniline
CID 82233187
1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-3-methylbutan-1-amine
CID 82720964
N-[(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)methyl]-2-methylpropan-2-amine
CID 82720453
4-[1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline
CID 104503214
2-[(2R)-2-phenylpropyl]-1,3-benzoxazole
CID 134964619
2-(2-methylbutyl)-1,3-benzoxazol-6-amine
CID 112694836
1-[(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)methyl]cyclohexan-1-amine
CID 82720037
5-chloro-2-(2,2-dimethylpropyl)-1,3-benzoxazol-6-amine
CID 115539596
N-[(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)methyl]-2,2,2-trifluoroethanamine
CID 82719835

Frequently Asked Questions

What is the IUPAC name of 4-[1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)propan-2-yl]aniline?
The IUPAC name of 4-[1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)propan-2-yl]aniline (CID 104503233) is 4-[1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)propan-2-yl]aniline.
What is the SMILES notation for 4-[1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)propan-2-yl]aniline?
The canonical SMILES for 4-[1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)propan-2-yl]aniline is CC(Cc1nc2cc(Cl)c(F)cc2o1)c1ccc(N)cc1.
What is the InChIKey of 4-[1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)propan-2-yl]aniline?
The InChIKey is INJVUZZYZJAPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN2O/c1-9(10-2-4-11(19)5-3-10)6-16-20-14-7-12(17)13(18)8-15(14)21-16/h2-5,7-9H,6,19H2,1H3.
What are the key properties of 4-[1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)propan-2-yl]aniline?
4-[1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)propan-2-yl]aniline has a molecular weight of 304.75 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)propan-2-yl]aniline is sourced from PubChem (CID 104503233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).