N-(1-chloro-3-methoxypropan-2-yl)-2-fluoro-5-(trifluoromethyl)benzamide

C12H12ClF4NO2 — CID 106183145

IUPACN-(1-chloro-3-methoxypropan-2-yl)-2-fluoro-5-(trifluoromethyl)benzamide
SMILESCOCC(CCl)NC(=O)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C12H12ClF4NO2/c1-20-6-8(5-13)18-11(19)9-4-7(12(15,16)17)2-3-10(9)14/h2-4,8H,5-6H2,1H3,(H,18,19)
InChIKeyJAWDVYIQSHVJFA-UHFFFAOYSA-N
MW313.68 g/mol
LogP2.83
Rot. Bonds5

About N-(1-chloro-3-methoxypropan-2-yl)-2-fluoro-5-(trifluoromethyl)benzamide

N-(1-chloro-3-methoxypropan-2-yl)-2-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 106183145) has the molecular formula C12H12ClF4NO2 and a molecular weight of 313.68 g/mol. Its IUPAC name is N-(1-chloro-3-methoxypropan-2-yl)-2-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(1-chloro-3-methoxypropan-2-yl)-2-fluoro-5-(trifluoromethyl)benzamide
PubChem CID106183145
Molecular FormulaC12H12ClF4NO2
Molecular Weight313.68 g/mol
Exact Mass313.05
IUPAC NameN-(1-chloro-3-methoxypropan-2-yl)-2-fluoro-5-(trifluoromethyl)benzamide
SMILESCOCC(CCl)NC(=O)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C12H12ClF4NO2/c1-20-6-8(5-13)18-11(19)9-4-7(12(15,16)17)2-3-10(9)14/h2-4,8H,5-6H2,1H3,(H,18,19)
InChIKeyJAWDVYIQSHVJFA-UHFFFAOYSA-N
XLogP2.83
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.68
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N-(2-methoxyethoxy)-5-(trifluoromethyl)benzamide
CID 80712032
2,5-dichloro-N-(1-chloro-3-methoxypropan-2-yl)benzamide
CID 106183423
2-fluoro-N-(1-methylsulfanylbutan-2-yl)-5-(trifluoromethyl)benzamide
CID 115900410
2-fluoro-N-[2-(2-methoxyethylamino)ethyl]-5-(trifluoromethyl)benzamide
CID 82991096
2-fluoro-N-(1-hydroxypentan-3-yl)-5-(trifluoromethyl)benzamide
CID 115767171
N-(1-chloro-3-methoxypropan-2-yl)-5-fluoro-2-methylbenzamide
CID 106182347
2-fluoro-N-(3-methylbutan-2-yl)-5-(trifluoromethyl)benzamide
CID 18712129
N-(1-chloro-3-methoxypropan-2-yl)-2-fluoro-4-nitrobenzamide
CID 106183058
N-(1-chloro-2-methylpropan-2-yl)-2-fluoro-5-(trifluoromethyl)benzamide
CID 113271226
2-fluoro-N-(1-iodo-3-methylbutan-2-yl)-5-(trifluoromethyl)benzamide
CID 107859943
5-chloro-N-(1-chlorobutan-2-yl)-2-fluorobenzamide
CID 114294205
2-fluoro-N-(2-methoxyethyl)-N-propan-2-yl-5-(trifluoromethyl)benzamide
CID 82942832

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-3-methoxypropan-2-yl)-2-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-(1-chloro-3-methoxypropan-2-yl)-2-fluoro-5-(trifluoromethyl)benzamide (CID 106183145) is N-(1-chloro-3-methoxypropan-2-yl)-2-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(1-chloro-3-methoxypropan-2-yl)-2-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-(1-chloro-3-methoxypropan-2-yl)-2-fluoro-5-(trifluoromethyl)benzamide is COCC(CCl)NC(=O)c1cc(C(F)(F)F)ccc1F.
What is the InChIKey of N-(1-chloro-3-methoxypropan-2-yl)-2-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is JAWDVYIQSHVJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF4NO2/c1-20-6-8(5-13)18-11(19)9-4-7(12(15,16)17)2-3-10(9)14/h2-4,8H,5-6H2,1H3,(H,18,19).
What are the key properties of N-(1-chloro-3-methoxypropan-2-yl)-2-fluoro-5-(trifluoromethyl)benzamide?
N-(1-chloro-3-methoxypropan-2-yl)-2-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 313.68 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-3-methoxypropan-2-yl)-2-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 106183145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).