methanesulfonic acid;2-[[4-[2-(trifluoromethyl)phenyl]phenyl]methylamino]propanamide

C18H21F3N2O4S — CID 175034702

IUPACmethanesulfonic acid;2-[[4-[2-(trifluoromethyl)phenyl]phenyl]methylamino]propanamide
SMILESCC(NCc1ccc(-c2ccccc2C(F)(F)F)cc1)C(N)=O.CS(=O)(=O)O
InChIInChI=1S/C17H17F3N2O.CH4O3S/c1-11(16(21)23)22-10-12-6-8-13(9-7-12)14-4-2-3-5-15(14)17(18,19)20;1-5(2,3)4/h2-9,11,22H,10H2,1H3,(H2,21,23);1H3,(H,2,3,4)
InChIKeyPFXUTWDOOFMXKV-UHFFFAOYSA-N
MW418.44 g/mol
LogP2.84
Rot. Bonds5

About methanesulfonic acid;2-[[4-[2-(trifluoromethyl)phenyl]phenyl]methylamino]propanamide

methanesulfonic acid;2-[[4-[2-(trifluoromethyl)phenyl]phenyl]methylamino]propanamide (PubChem CID 175034702) has the molecular formula C18H21F3N2O4S and a molecular weight of 418.44 g/mol. Its IUPAC name is methanesulfonic acid;2-[[4-[2-(trifluoromethyl)phenyl]phenyl]methylamino]propanamide.

Molecular Properties

Compound Namemethanesulfonic acid;2-[[4-[2-(trifluoromethyl)phenyl]phenyl]methylamino]propanamide
PubChem CID175034702
Molecular FormulaC18H21F3N2O4S
Molecular Weight418.44 g/mol
Exact Mass418.12
IUPAC Namemethanesulfonic acid;2-[[4-[2-(trifluoromethyl)phenyl]phenyl]methylamino]propanamide
SMILESCC(NCc1ccc(-c2ccccc2C(F)(F)F)cc1)C(N)=O.CS(=O)(=O)O
InChIInChI=1S/C17H17F3N2O.CH4O3S/c1-11(16(21)23)22-10-12-6-8-13(9-7-12)14-4-2-3-5-15(14)17(18,19)20;1-5(2,3)4/h2-9,11,22H,10H2,1H3,(H2,21,23);1H3,(H,2,3,4)
InChIKeyPFXUTWDOOFMXKV-UHFFFAOYSA-N
XLogP2.84
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

methanesulfonic acid;(2S)-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]propanamide
CID 154730643
N-methyl-1-[4-[2-(trifluoromethyl)phenyl]phenyl]methanamine
CID 58609638
methyl 2-amino-3-[4-[2-(trifluoromethyl)phenyl]phenyl]propanoate
CID 170883863
(2S)-2-[[4-(4-chlorophenyl)phenyl]methylamino]propanamide
CID 121266437
4-hydroxy-1-[4-[2-(trifluoromethyl)phenyl]phenyl]pentan-3-one
CID 67555749
(2S)-2-[[4-(3-fluorophenyl)phenyl]methylamino]propanamide
CID 121266382
bis((2S)-2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propanamide);methanesulfonic acid;hydrate
CID 54596588
2-[(4-bromophenyl)methylamino]propanamide
CID 43402314
ethyl 2-amino-3-[4-[2-(trifluoromethyl)phenyl]phenyl]propanoate
CID 170885356
(2S)-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]propanamide;methanesulfonic acid
CID 3038502
N-[(4-methylphenyl)methyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 17482632
methanesulfonic acid;2-[2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethylamino]propanamide
CID 166633388

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;2-[[4-[2-(trifluoromethyl)phenyl]phenyl]methylamino]propanamide?
The IUPAC name of methanesulfonic acid;2-[[4-[2-(trifluoromethyl)phenyl]phenyl]methylamino]propanamide (CID 175034702) is methanesulfonic acid;2-[[4-[2-(trifluoromethyl)phenyl]phenyl]methylamino]propanamide.
What is the SMILES notation for methanesulfonic acid;2-[[4-[2-(trifluoromethyl)phenyl]phenyl]methylamino]propanamide?
The canonical SMILES for methanesulfonic acid;2-[[4-[2-(trifluoromethyl)phenyl]phenyl]methylamino]propanamide is CC(NCc1ccc(-c2ccccc2C(F)(F)F)cc1)C(N)=O.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;2-[[4-[2-(trifluoromethyl)phenyl]phenyl]methylamino]propanamide?
The InChIKey is PFXUTWDOOFMXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O.CH4O3S/c1-11(16(21)23)22-10-12-6-8-13(9-7-12)14-4-2-3-5-15(14)17(18,19)20;1-5(2,3)4/h2-9,11,22H,10H2,1H3,(H2,21,23);1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;2-[[4-[2-(trifluoromethyl)phenyl]phenyl]methylamino]propanamide?
methanesulfonic acid;2-[[4-[2-(trifluoromethyl)phenyl]phenyl]methylamino]propanamide has a molecular weight of 418.44 g/mol, XLogP of 2.84, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;2-[[4-[2-(trifluoromethyl)phenyl]phenyl]methylamino]propanamide is sourced from PubChem (CID 175034702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).