N-[4-[1-(difluoroamino)-1,2,2,2-tetrafluoroethyl]-2,6-bis(trifluoromethyl)phenyl]formamide;N-(2-fluoro-3-methylphenyl)benzamide

C25H16F13N3O2 — CID 143940757

IUPACN-[4-[1-(difluoroamino)-1,2,2,2-tetrafluoroethyl]-2,6-bis(trifluoromethyl)phenyl]formamide;N-(2-fluoro-3-methylphenyl)benzamide
SMILESCc1cccc(NC(=O)c2ccccc2)c1F.O=CNc1c(C(F)(F)F)cc(C(F)(N(F)F)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C14H12FNO.C11H4F12N2O/c1-10-6-5-9-12(13(10)15)16-14(17)11-7-3-2-4-8-11;12-8(25(22)23,11(19,20)21)4-1-5(9(13,14)15)7(24-3-26)6(2-4)10(16,17)18/h2-9H,1H3,(H,16,17);1-3H,(H,24,26)
InChIKeyOZOXFHFFDRZFMH-UHFFFAOYSA-N
MW637.40 g/mol
LogP8.43
Rot. Bonds6

About N-[4-[1-(difluoroamino)-1,2,2,2-tetrafluoroethyl]-2,6-bis(trifluoromethyl)phenyl]formamide;N-(2-fluoro-3-methylphenyl)benzamide

N-[4-[1-(difluoroamino)-1,2,2,2-tetrafluoroethyl]-2,6-bis(trifluoromethyl)phenyl]formamide;N-(2-fluoro-3-methylphenyl)benzamide (PubChem CID 143940757) has the molecular formula C25H16F13N3O2 and a molecular weight of 637.40 g/mol. Its IUPAC name is N-[4-[1-(difluoroamino)-1,2,2,2-tetrafluoroethyl]-2,6-bis(trifluoromethyl)phenyl]formamide;N-(2-fluoro-3-methylphenyl)benzamide.

Molecular Properties

Compound NameN-[4-[1-(difluoroamino)-1,2,2,2-tetrafluoroethyl]-2,6-bis(trifluoromethyl)phenyl]formamide;N-(2-fluoro-3-methylphenyl)benzamide
PubChem CID143940757
Molecular FormulaC25H16F13N3O2
Molecular Weight637.40 g/mol
Exact Mass637.10
IUPAC NameN-[4-[1-(difluoroamino)-1,2,2,2-tetrafluoroethyl]-2,6-bis(trifluoromethyl)phenyl]formamide;N-(2-fluoro-3-methylphenyl)benzamide
SMILESCc1cccc(NC(=O)c2ccccc2)c1F.O=CNc1c(C(F)(F)F)cc(C(F)(N(F)F)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C14H12FNO.C11H4F12N2O/c1-10-6-5-9-12(13(10)15)16-14(17)11-7-3-2-4-8-11;12-8(25(22)23,11(19,20)21)4-1-5(9(13,14)15)7(24-3-26)6(2-4)10(16,17)18/h2-9H,1H3,(H,16,17);1-3H,(H,24,26)
InChIKeyOZOXFHFFDRZFMH-UHFFFAOYSA-N
XLogP8.43
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.40
LogP ≤ 58.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

3-benzamido-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]benzamide
CID 162620992
N-(2-fluoro-3-methylphenyl)-3-hydroxybenzamide
CID 113368406
ethane;2-fluoro-3-methylaniline;N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]formamide
CID 143933701
3-formamido-N-(2-methylphenyl)benzamide
CID 168653763
N-[3-methyl-2-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-2-(trifluoromethyl)benzamide
CID 87595402
[3-[[3-(carboxyamino)-2-fluorobenzoyl]-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]carbamic acid
CID 156509559
N-(2,3-difluorophenyl)benzamide
CID 139202270
N-(2,3-dimethylphenyl)-4-(trifluoromethyl)benzamide
CID 2102456
N-(2,3-dimethylphenyl)-3-(trifluoromethyl)benzamide
CID 850563
N-(3-tert-butyl-2-fluoro-4-methylphenyl)benzamide
CID 170149203
3-benzamido-N-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-fluorobenzamide
CID 153361413
4-benzoyl-N-[2-(trifluoromethyl)phenyl]benzamide
CID 610570

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(difluoroamino)-1,2,2,2-tetrafluoroethyl]-2,6-bis(trifluoromethyl)phenyl]formamide;N-(2-fluoro-3-methylphenyl)benzamide?
The IUPAC name of N-[4-[1-(difluoroamino)-1,2,2,2-tetrafluoroethyl]-2,6-bis(trifluoromethyl)phenyl]formamide;N-(2-fluoro-3-methylphenyl)benzamide (CID 143940757) is N-[4-[1-(difluoroamino)-1,2,2,2-tetrafluoroethyl]-2,6-bis(trifluoromethyl)phenyl]formamide;N-(2-fluoro-3-methylphenyl)benzamide.
What is the SMILES notation for N-[4-[1-(difluoroamino)-1,2,2,2-tetrafluoroethyl]-2,6-bis(trifluoromethyl)phenyl]formamide;N-(2-fluoro-3-methylphenyl)benzamide?
The canonical SMILES for N-[4-[1-(difluoroamino)-1,2,2,2-tetrafluoroethyl]-2,6-bis(trifluoromethyl)phenyl]formamide;N-(2-fluoro-3-methylphenyl)benzamide is Cc1cccc(NC(=O)c2ccccc2)c1F.O=CNc1c(C(F)(F)F)cc(C(F)(N(F)F)C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of N-[4-[1-(difluoroamino)-1,2,2,2-tetrafluoroethyl]-2,6-bis(trifluoromethyl)phenyl]formamide;N-(2-fluoro-3-methylphenyl)benzamide?
The InChIKey is OZOXFHFFDRZFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO.C11H4F12N2O/c1-10-6-5-9-12(13(10)15)16-14(17)11-7-3-2-4-8-11;12-8(25(22)23,11(19,20)21)4-1-5(9(13,14)15)7(24-3-26)6(2-4)10(16,17)18/h2-9H,1H3,(H,16,17);1-3H,(H,24,26).
What are the key properties of N-[4-[1-(difluoroamino)-1,2,2,2-tetrafluoroethyl]-2,6-bis(trifluoromethyl)phenyl]formamide;N-(2-fluoro-3-methylphenyl)benzamide?
N-[4-[1-(difluoroamino)-1,2,2,2-tetrafluoroethyl]-2,6-bis(trifluoromethyl)phenyl]formamide;N-(2-fluoro-3-methylphenyl)benzamide has a molecular weight of 637.40 g/mol, XLogP of 8.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(difluoroamino)-1,2,2,2-tetrafluoroethyl]-2,6-bis(trifluoromethyl)phenyl]formamide;N-(2-fluoro-3-methylphenyl)benzamide is sourced from PubChem (CID 143940757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).