3-(chloromethyl)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide

C13H15ClF3NO — CID 60948271

IUPAC3-(chloromethyl)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide
SMILESCC(C)N(CC(F)(F)F)C(=O)c1cccc(CCl)c1
InChIInChI=1S/C13H15ClF3NO/c1-9(2)18(8-13(15,16)17)12(19)11-5-3-4-10(6-11)7-14/h3-6,9H,7-8H2,1-2H3
InChIKeyPBFAXNFGBVPPOB-UHFFFAOYSA-N
MW293.72 g/mol
LogP3.84
Rot. Bonds4

About 3-(chloromethyl)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide

3-(chloromethyl)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 60948271) has the molecular formula C13H15ClF3NO and a molecular weight of 293.72 g/mol. Its IUPAC name is 3-(chloromethyl)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name3-(chloromethyl)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID60948271
Molecular FormulaC13H15ClF3NO
Molecular Weight293.72 g/mol
Exact Mass293.08
IUPAC Name3-(chloromethyl)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide
SMILESCC(C)N(CC(F)(F)F)C(=O)c1cccc(CCl)c1
InChIInChI=1S/C13H15ClF3NO/c1-9(2)18(8-13(15,16)17)12(19)11-5-3-4-10(6-11)7-14/h3-6,9H,7-8H2,1-2H3
InChIKeyPBFAXNFGBVPPOB-UHFFFAOYSA-N
XLogP3.84
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.72
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(2-aminoethyl)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide
CID 62593152
3-(chloromethyl)-N-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 60893102
3-(chloromethyl)-N-propan-2-yl-N-(pyridin-3-ylmethyl)benzamide
CID 60948704
3-amino-4-chloro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide
CID 60947328
4-hydroxy-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide
CID 55009058
3-(chloromethyl)-N-methyl-N-(2-methylpropyl)benzamide
CID 43271895
4-bromo-3-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide
CID 112706112
3-(chloromethyl)-N-ethyl-N-methylbenzamide
CID 43263325
2-(methylamino)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)pyridine-4-carboxamide
CID 62179572
2-amino-N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1,3-benzothiazole-6-carboxamide
CID 65349632
3-hydroxy-4-nitro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide
CID 102741649
6-bromo-N-propan-2-yl-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide
CID 103889742

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 3-(chloromethyl)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide (CID 60948271) is 3-(chloromethyl)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 3-(chloromethyl)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 3-(chloromethyl)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide is CC(C)N(CC(F)(F)F)C(=O)c1cccc(CCl)c1.
What is the InChIKey of 3-(chloromethyl)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is PBFAXNFGBVPPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3NO/c1-9(2)18(8-13(15,16)17)12(19)11-5-3-4-10(6-11)7-14/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 3-(chloromethyl)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide?
3-(chloromethyl)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 293.72 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 60948271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).