4-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluoroaniline

C12H12ClFN2O — CID 54955535

IUPAC4-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluoroaniline
SMILESCc1nc(CNc2ccc(Cl)c(F)c2)oc1C
InChIInChI=1S/C12H12ClFN2O/c1-7-8(2)17-12(16-7)6-15-9-3-4-10(13)11(14)5-9/h3-5,15H,6H2,1-2H3
InChIKeyBWBQHZGQIUBNNJ-UHFFFAOYSA-N
MW254.69 g/mol
LogP3.70
Rot. Bonds3

About 4-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluoroaniline

4-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluoroaniline (PubChem CID 54955535) has the molecular formula C12H12ClFN2O and a molecular weight of 254.69 g/mol. Its IUPAC name is 4-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluoroaniline.

Molecular Properties

Compound Name4-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluoroaniline
PubChem CID54955535
Molecular FormulaC12H12ClFN2O
Molecular Weight254.69 g/mol
Exact Mass254.06
IUPAC Name4-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluoroaniline
SMILESCc1nc(CNc2ccc(Cl)c(F)c2)oc1C
InChIInChI=1S/C12H12ClFN2O/c1-7-8(2)17-12(16-7)6-15-9-3-4-10(13)11(14)5-9/h3-5,15H,6H2,1-2H3
InChIKeyBWBQHZGQIUBNNJ-UHFFFAOYSA-N
XLogP3.70
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.69
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-3-fluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 107914486
4-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]aniline
CID 60972696
5-bromo-2-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]aniline
CID 55132827
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethoxy)aniline
CID 60972691
4-chloro-3-fluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 60942118
1-(2,4-dichloro-5-fluorophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]ethanamine
CID 103912719
4-chloro-3-fluoro-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 62132332
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-iodo-4-nitroaniline
CID 47357957
4-(difluoromethylsulfonyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]aniline
CID 103894474
methyl 2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]benzoate
CID 106376452
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(2,3,6-trichlorophenyl)methanamine
CID 102673162
3,5-dichloro-6-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-N-propylpyridine-2,6-diamine
CID 106378906

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluoroaniline?
The IUPAC name of 4-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluoroaniline (CID 54955535) is 4-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluoroaniline.
What is the SMILES notation for 4-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluoroaniline?
The canonical SMILES for 4-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluoroaniline is Cc1nc(CNc2ccc(Cl)c(F)c2)oc1C.
What is the InChIKey of 4-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluoroaniline?
The InChIKey is BWBQHZGQIUBNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2O/c1-7-8(2)17-12(16-7)6-15-9-3-4-10(13)11(14)5-9/h3-5,15H,6H2,1-2H3.
What are the key properties of 4-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluoroaniline?
4-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluoroaniline has a molecular weight of 254.69 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluoroaniline is sourced from PubChem (CID 54955535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).