N-(2-chloroethyl)-3-fluoro-4-methoxy-N-(2,2,2-trifluoroethyl)benzamide

C12H12ClF4NO2 — CID 107492036

IUPACN-(2-chloroethyl)-3-fluoro-4-methoxy-N-(2,2,2-trifluoroethyl)benzamide
SMILESCOc1ccc(C(=O)N(CCCl)CC(F)(F)F)cc1F
InChIInChI=1S/C12H12ClF4NO2/c1-20-10-3-2-8(6-9(10)14)11(19)18(5-4-13)7-12(15,16)17/h2-3,6H,4-5,7H2,1H3
InChIKeyFDLKTCQOXGSASO-UHFFFAOYSA-N
MW313.68 g/mol
LogP3.08
Rot. Bonds5

About N-(2-chloroethyl)-3-fluoro-4-methoxy-N-(2,2,2-trifluoroethyl)benzamide

N-(2-chloroethyl)-3-fluoro-4-methoxy-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 107492036) has the molecular formula C12H12ClF4NO2 and a molecular weight of 313.68 g/mol. Its IUPAC name is N-(2-chloroethyl)-3-fluoro-4-methoxy-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-3-fluoro-4-methoxy-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID107492036
Molecular FormulaC12H12ClF4NO2
Molecular Weight313.68 g/mol
Exact Mass313.05
IUPAC NameN-(2-chloroethyl)-3-fluoro-4-methoxy-N-(2,2,2-trifluoroethyl)benzamide
SMILESCOc1ccc(C(=O)N(CCCl)CC(F)(F)F)cc1F
InChIInChI=1S/C12H12ClF4NO2/c1-20-10-3-2-8(6-9(10)14)11(19)18(5-4-13)7-12(15,16)17/h2-3,6H,4-5,7H2,1H3
InChIKeyFDLKTCQOXGSASO-UHFFFAOYSA-N
XLogP3.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.68
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloroethyl)-2-methoxy-5-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 107492183
N-(2-chloroethyl)-2,5-dimethoxy-N-(2,2,2-trifluoroethyl)benzamide
CID 107492086
3-fluoro-4-methoxy-N,N-dipropylbenzamide
CID 86906434
3-bromo-N-(2-bromoethyl)-4-methoxy-N-(2,2,2-trifluoroethyl)benzamide
CID 107492573
N-butyl-4-(difluoromethoxy)-3-methoxy-N-(2,2,2-trifluoroethyl)benzamide
CID 55661909
4-bromo-3-chloro-N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 107492122
N-(2-chloroethyl)-3-hydroxy-N-(2,2,2-trifluoroethyl)benzamide
CID 107492196
3-[ethyl-(3-fluoro-4-methoxybenzoyl)amino]propanoic acid
CID 54898966
3,4-dimethoxy-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)benzamide
CID 51094556
4-chloro-N-(2-chloroethyl)-3-fluoro-N-(2-methoxyethyl)benzamide
CID 107994173
3-fluoro-4-methoxy-N-propyl-N-prop-2-ynylbenzamide
CID 78970638
N-(3-aminopropyl)-3-fluoro-4-methoxy-N-methylbenzamide
CID 55130619

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-3-fluoro-4-methoxy-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of N-(2-chloroethyl)-3-fluoro-4-methoxy-N-(2,2,2-trifluoroethyl)benzamide (CID 107492036) is N-(2-chloroethyl)-3-fluoro-4-methoxy-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for N-(2-chloroethyl)-3-fluoro-4-methoxy-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for N-(2-chloroethyl)-3-fluoro-4-methoxy-N-(2,2,2-trifluoroethyl)benzamide is COc1ccc(C(=O)N(CCCl)CC(F)(F)F)cc1F.
What is the InChIKey of N-(2-chloroethyl)-3-fluoro-4-methoxy-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is FDLKTCQOXGSASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF4NO2/c1-20-10-3-2-8(6-9(10)14)11(19)18(5-4-13)7-12(15,16)17/h2-3,6H,4-5,7H2,1H3.
What are the key properties of N-(2-chloroethyl)-3-fluoro-4-methoxy-N-(2,2,2-trifluoroethyl)benzamide?
N-(2-chloroethyl)-3-fluoro-4-methoxy-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 313.68 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-3-fluoro-4-methoxy-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 107492036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).