2,6-difluoro-N-(2-methoxyprop-2-enyl)benzamide;1-[(3-methylphenyl)methyl]-2,4-bis(trifluoromethyl)benzene

C27H23F8NO2 — CID 177150379

IUPAC2,6-difluoro-N-(2-methoxyprop-2-enyl)benzamide;1-[(3-methylphenyl)methyl]-2,4-bis(trifluoromethyl)benzene
SMILESC=C(CNC(=O)c1c(F)cccc1F)OC.Cc1cccc(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1
InChIInChI=1S/C16H12F6.C11H11F2NO2/c1-10-3-2-4-11(7-10)8-12-5-6-13(15(17,18)19)9-14(12)16(20,21)22;1-7(16-2)6-14-11(15)10-8(12)4-3-5-9(10)13/h2-7,9H,8H2,1H3;3-5H,1,6H2,2H3,(H,14,15)
InChIKeyPITIUAFOEHBDCI-UHFFFAOYSA-N
MW545.47 g/mol
LogP7.48
Rot. Bonds6

About 2,6-difluoro-N-(2-methoxyprop-2-enyl)benzamide;1-[(3-methylphenyl)methyl]-2,4-bis(trifluoromethyl)benzene

2,6-difluoro-N-(2-methoxyprop-2-enyl)benzamide;1-[(3-methylphenyl)methyl]-2,4-bis(trifluoromethyl)benzene (PubChem CID 177150379) has the molecular formula C27H23F8NO2 and a molecular weight of 545.47 g/mol. Its IUPAC name is 2,6-difluoro-N-(2-methoxyprop-2-enyl)benzamide;1-[(3-methylphenyl)methyl]-2,4-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name2,6-difluoro-N-(2-methoxyprop-2-enyl)benzamide;1-[(3-methylphenyl)methyl]-2,4-bis(trifluoromethyl)benzene
PubChem CID177150379
Molecular FormulaC27H23F8NO2
Molecular Weight545.47 g/mol
Exact Mass545.16
IUPAC Name2,6-difluoro-N-(2-methoxyprop-2-enyl)benzamide;1-[(3-methylphenyl)methyl]-2,4-bis(trifluoromethyl)benzene
SMILESC=C(CNC(=O)c1c(F)cccc1F)OC.Cc1cccc(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1
InChIInChI=1S/C16H12F6.C11H11F2NO2/c1-10-3-2-4-11(7-10)8-12-5-6-13(15(17,18)19)9-14(12)16(20,21)22;1-7(16-2)6-14-11(15)10-8(12)4-3-5-9(10)13/h2-7,9H,8H2,1H3;3-5H,1,6H2,2H3,(H,14,15)
InChIKeyPITIUAFOEHBDCI-UHFFFAOYSA-N
XLogP7.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.47
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-[(2,6-difluorobenzoyl)amino]acetic acid;[difluoro-[4-methoxy-2-[(3-methylphenyl)methyl]-3-pyridinyl]methyl]phosphane;ethane
CID 177030018
2-[(2,6-difluorobenzoyl)amino]acetic acid;2-[(2,6-difluorobenzoyl)amino]-3-[3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]propanoic acid;ethane;3-methyl-2-[(3-methylphenyl)methyl]pyridine
CID 177030630
2-[(2,6-difluorobenzoyl)amino]-3-[3-[[2-(1,1-difluoroethyl)-4-(2-fluoropropan-2-yl)phenyl]methyl]phenyl]propanoic acid
CID 177030432
1-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]benzene
CID 129029518
2-methoxy-4-methyl-N-[(3-methylphenyl)methyl]-7-(trifluoromethyl)quinoline-3-carboxamide
CID 56848338
2-fluoro-N-[4-[3-(3-methylphenyl)-2-oxopropyl]-3-(trifluoromethyl)phenyl]benzamide
CID 153093321
2-fluoro-N-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]benzamide
CID 38294563
2,6-difluoro-N-[4-[[2-(trifluoromethyl)phenyl]methyl]phenyl]benzamide
CID 90393724
2-(2-oxobut-3-enyl)-6-[[3-(trifluoromethyl)phenyl]methyl]benzoic acid
CID 167682714
1,2,4-trifluoro-5-[(3-methylphenyl)methyl]benzene
CID 91017435
2-(3-methylphenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 90550585
2-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone
CID 60798946

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-(2-methoxyprop-2-enyl)benzamide;1-[(3-methylphenyl)methyl]-2,4-bis(trifluoromethyl)benzene?
The IUPAC name of 2,6-difluoro-N-(2-methoxyprop-2-enyl)benzamide;1-[(3-methylphenyl)methyl]-2,4-bis(trifluoromethyl)benzene (CID 177150379) is 2,6-difluoro-N-(2-methoxyprop-2-enyl)benzamide;1-[(3-methylphenyl)methyl]-2,4-bis(trifluoromethyl)benzene.
What is the SMILES notation for 2,6-difluoro-N-(2-methoxyprop-2-enyl)benzamide;1-[(3-methylphenyl)methyl]-2,4-bis(trifluoromethyl)benzene?
The canonical SMILES for 2,6-difluoro-N-(2-methoxyprop-2-enyl)benzamide;1-[(3-methylphenyl)methyl]-2,4-bis(trifluoromethyl)benzene is C=C(CNC(=O)c1c(F)cccc1F)OC.Cc1cccc(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1.
What is the InChIKey of 2,6-difluoro-N-(2-methoxyprop-2-enyl)benzamide;1-[(3-methylphenyl)methyl]-2,4-bis(trifluoromethyl)benzene?
The InChIKey is PITIUAFOEHBDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F6.C11H11F2NO2/c1-10-3-2-4-11(7-10)8-12-5-6-13(15(17,18)19)9-14(12)16(20,21)22;1-7(16-2)6-14-11(15)10-8(12)4-3-5-9(10)13/h2-7,9H,8H2,1H3;3-5H,1,6H2,2H3,(H,14,15).
What are the key properties of 2,6-difluoro-N-(2-methoxyprop-2-enyl)benzamide;1-[(3-methylphenyl)methyl]-2,4-bis(trifluoromethyl)benzene?
2,6-difluoro-N-(2-methoxyprop-2-enyl)benzamide;1-[(3-methylphenyl)methyl]-2,4-bis(trifluoromethyl)benzene has a molecular weight of 545.47 g/mol, XLogP of 7.48, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-(2-methoxyprop-2-enyl)benzamide;1-[(3-methylphenyl)methyl]-2,4-bis(trifluoromethyl)benzene is sourced from PubChem (CID 177150379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).