N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-fluoro-3-nitroaniline

C13H14FN3O2S — CID 63752593

IUPACN-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-fluoro-3-nitroaniline
SMILESCc1nc(C)c(C(C)Nc2ccc(F)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C13H14FN3O2S/c1-7-13(20-9(3)15-7)8(2)16-10-4-5-11(14)12(6-10)17(18)19/h4-6,8,16H,1-3H3
InChIKeyBUFPKYWBYPJOLH-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.98
Rot. Bonds4

About N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-fluoro-3-nitroaniline

N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-fluoro-3-nitroaniline (PubChem CID 63752593) has the molecular formula C13H14FN3O2S and a molecular weight of 295.34 g/mol. Its IUPAC name is N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-fluoro-3-nitroaniline.

Molecular Properties

Compound NameN-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-fluoro-3-nitroaniline
PubChem CID63752593
Molecular FormulaC13H14FN3O2S
Molecular Weight295.34 g/mol
Exact Mass295.08
IUPAC NameN-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-fluoro-3-nitroaniline
SMILESCc1nc(C)c(C(C)Nc2ccc(F)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C13H14FN3O2S/c1-7-13(20-9(3)15-7)8(2)16-10-4-5-11(14)12(6-10)17(18)19/h4-6,8,16H,1-3H3
InChIKeyBUFPKYWBYPJOLH-UHFFFAOYSA-N
XLogP3.98
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-fluoroaniline
CID 63750612
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-5-fluoro-2-nitroaniline
CID 62378159
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methyl-6-nitroaniline
CID 115551379
3,4-dichloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]aniline
CID 63751888
5-chloro-N-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-nitro-4-(trifluoromethyl)aniline
CID 95354046
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-6-hydrazinyl-3-nitropyridin-2-amine
CID 80901597
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-methoxy-5-nitroaniline
CID 80731988
2-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-nitroaniline
CID 47299091
4-methyl-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-nitroaniline
CID 43785547
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,3,5,6-tetrafluoroaniline
CID 107643595
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,4-difluoroaniline
CID 63751891
3-(4-fluoro-3-nitroanilino)-2-methylbutan-2-ol
CID 65338241

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-fluoro-3-nitroaniline?
The IUPAC name of N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-fluoro-3-nitroaniline (CID 63752593) is N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-fluoro-3-nitroaniline.
What is the SMILES notation for N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-fluoro-3-nitroaniline?
The canonical SMILES for N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-fluoro-3-nitroaniline is Cc1nc(C)c(C(C)Nc2ccc(F)c([N+](=O)[O-])c2)s1.
What is the InChIKey of N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-fluoro-3-nitroaniline?
The InChIKey is BUFPKYWBYPJOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2S/c1-7-13(20-9(3)15-7)8(2)16-10-4-5-11(14)12(6-10)17(18)19/h4-6,8,16H,1-3H3.
What are the key properties of N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-fluoro-3-nitroaniline?
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-fluoro-3-nitroaniline has a molecular weight of 295.34 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-fluoro-3-nitroaniline is sourced from PubChem (CID 63752593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).