1-methyl-3,5-bis(trifluoromethyl)benzene;N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]butanamide

C20H14F13NO — CID 144913560

IUPAC1-methyl-3,5-bis(trifluoromethyl)benzene;N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]butanamide
SMILESCCCC(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F.Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C11H8F7NO.C9H6F6/c1-2-3-4(20)19-10-8(14)6(12)5(11(16,17)18)7(13)9(10)15;1-5-2-6(8(10,11)12)4-7(3-5)9(13,14)15/h2-3H2,1H3,(H,19,20);2-4H,1H3
InChIKeyLJWAGOGTNRAETK-UHFFFAOYSA-N
MW531.31 g/mol
LogP8.03
Rot. Bonds3

About 1-methyl-3,5-bis(trifluoromethyl)benzene;N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]butanamide

1-methyl-3,5-bis(trifluoromethyl)benzene;N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]butanamide (PubChem CID 144913560) has the molecular formula C20H14F13NO and a molecular weight of 531.31 g/mol. Its IUPAC name is 1-methyl-3,5-bis(trifluoromethyl)benzene;N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name1-methyl-3,5-bis(trifluoromethyl)benzene;N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]butanamide
PubChem CID144913560
Molecular FormulaC20H14F13NO
Molecular Weight531.31 g/mol
Exact Mass531.09
IUPAC Name1-methyl-3,5-bis(trifluoromethyl)benzene;N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]butanamide
SMILESCCCC(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F.Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C11H8F7NO.C9H6F6/c1-2-3-4(20)19-10-8(14)6(12)5(11(16,17)18)7(13)9(10)15;1-5-2-6(8(10,11)12)4-7(3-5)9(13,14)15/h2-3H2,1H3,(H,19,20);2-4H,1H3
InChIKeyLJWAGOGTNRAETK-UHFFFAOYSA-N
XLogP8.03
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.31
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-bromo-5-methylphenyl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetamide
CID 122443667
5-oxo-5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]pentanoic acid
CID 4768380
N-(2,3,5,6-tetrafluoro-4-pyridinyl)butanamide
CID 130387820
3-phenyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide
CID 130474104
N-[2,4-dimethyl-6-(trifluoromethylsulfonyl)phenyl]butanamide
CID 101114075
3-(4-chloro-5-methylpyrazol-1-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide
CID 19553897
ethyl 2-[2,4-dimethoxy-5-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]phenyl]acetate
CID 122467349
ethyl 2-[4-fluoro-3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]phenyl]acetate
CID 122467251
N-[2,4-bis(trifluoromethyl)phenyl]butanamide
CID 90927396
N-(2,3,4,5,6-pentafluorophenyl)undecanamide
CID 3554716
N-[3,5-bis(trifluoromethyl)phenyl]-4-(methylamino)butanamide
CID 119672496
3-methyl-N-propyl-5-(trifluoromethyl)benzamide
CID 71119889

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3,5-bis(trifluoromethyl)benzene;N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of 1-methyl-3,5-bis(trifluoromethyl)benzene;N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]butanamide (CID 144913560) is 1-methyl-3,5-bis(trifluoromethyl)benzene;N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for 1-methyl-3,5-bis(trifluoromethyl)benzene;N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for 1-methyl-3,5-bis(trifluoromethyl)benzene;N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]butanamide is CCCC(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F.Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-methyl-3,5-bis(trifluoromethyl)benzene;N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]butanamide?
The InChIKey is LJWAGOGTNRAETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F7NO.C9H6F6/c1-2-3-4(20)19-10-8(14)6(12)5(11(16,17)18)7(13)9(10)15;1-5-2-6(8(10,11)12)4-7(3-5)9(13,14)15/h2-3H2,1H3,(H,19,20);2-4H,1H3.
What are the key properties of 1-methyl-3,5-bis(trifluoromethyl)benzene;N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]butanamide?
1-methyl-3,5-bis(trifluoromethyl)benzene;N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]butanamide has a molecular weight of 531.31 g/mol, XLogP of 8.03, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3,5-bis(trifluoromethyl)benzene;N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 144913560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).