2-[4-(1,1-difluoroethyl)phenyl]-3-methylbenzamide

C16H15F2NO — CID 162577418

IUPAC2-[4-(1,1-difluoroethyl)phenyl]-3-methylbenzamide
SMILESCc1cccc(C(N)=O)c1-c1ccc(C(C)(F)F)cc1
InChIInChI=1S/C16H15F2NO/c1-10-4-3-5-13(15(19)20)14(10)11-6-8-12(9-7-11)16(2,17)18/h3-9H,1-2H3,(H2,19,20)
InChIKeyNAJOLXDHEGIGHS-UHFFFAOYSA-N
MW275.30 g/mol
LogP3.87
Rot. Bonds3

About 2-[4-(1,1-difluoroethyl)phenyl]-3-methylbenzamide

2-[4-(1,1-difluoroethyl)phenyl]-3-methylbenzamide (PubChem CID 162577418) has the molecular formula C16H15F2NO and a molecular weight of 275.30 g/mol. Its IUPAC name is 2-[4-(1,1-difluoroethyl)phenyl]-3-methylbenzamide.

Molecular Properties

Compound Name2-[4-(1,1-difluoroethyl)phenyl]-3-methylbenzamide
PubChem CID162577418
Molecular FormulaC16H15F2NO
Molecular Weight275.30 g/mol
Exact Mass275.11
IUPAC Name2-[4-(1,1-difluoroethyl)phenyl]-3-methylbenzamide
SMILESCc1cccc(C(N)=O)c1-c1ccc(C(C)(F)F)cc1
InChIInChI=1S/C16H15F2NO/c1-10-4-3-5-13(15(19)20)14(10)11-6-8-12(9-7-11)16(2,17)18/h3-9H,1-2H3,(H2,19,20)
InChIKeyNAJOLXDHEGIGHS-UHFFFAOYSA-N
XLogP3.87
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1-difluoroethyl)phenyl]-3-methylbenzamide?
The IUPAC name of 2-[4-(1,1-difluoroethyl)phenyl]-3-methylbenzamide (CID 162577418) is 2-[4-(1,1-difluoroethyl)phenyl]-3-methylbenzamide.
What is the SMILES notation for 2-[4-(1,1-difluoroethyl)phenyl]-3-methylbenzamide?
The canonical SMILES for 2-[4-(1,1-difluoroethyl)phenyl]-3-methylbenzamide is Cc1cccc(C(N)=O)c1-c1ccc(C(C)(F)F)cc1.
What is the InChIKey of 2-[4-(1,1-difluoroethyl)phenyl]-3-methylbenzamide?
The InChIKey is NAJOLXDHEGIGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2NO/c1-10-4-3-5-13(15(19)20)14(10)11-6-8-12(9-7-11)16(2,17)18/h3-9H,1-2H3,(H2,19,20).
What are the key properties of 2-[4-(1,1-difluoroethyl)phenyl]-3-methylbenzamide?
2-[4-(1,1-difluoroethyl)phenyl]-3-methylbenzamide has a molecular weight of 275.30 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1-difluoroethyl)phenyl]-3-methylbenzamide is sourced from PubChem (CID 162577418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).