N'-[4-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenyl]thiophene-2-carboximidamide

C16H18F3N3S — CID 10193503

IUPACN'-[4-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenyl]thiophene-2-carboximidamide
SMILESCC(CC(F)(F)F)NCc1ccc(/N=C(\N)c2cccs2)cc1
InChIInChI=1S/C16H18F3N3S/c1-11(9-16(17,18)19)21-10-12-4-6-13(7-5-12)22-15(20)14-3-2-8-23-14/h2-8,11,21H,9-10H2,1H3,(H2,20,22)
InChIKeyPVAGOPXITYACTJ-UHFFFAOYSA-N
MW341.40 g/mol
LogP4.22
Rot. Bonds6

About N'-[4-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenyl]thiophene-2-carboximidamide

N'-[4-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenyl]thiophene-2-carboximidamide (PubChem CID 10193503) has the molecular formula C16H18F3N3S and a molecular weight of 341.40 g/mol. Its IUPAC name is N'-[4-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenyl]thiophene-2-carboximidamide.

Molecular Properties

Compound NameN'-[4-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenyl]thiophene-2-carboximidamide
PubChem CID10193503
Molecular FormulaC16H18F3N3S
Molecular Weight341.40 g/mol
Exact Mass341.12
IUPAC NameN'-[4-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenyl]thiophene-2-carboximidamide
SMILESCC(CC(F)(F)F)NCc1ccc(/N=C(\N)c2cccs2)cc1
InChIInChI=1S/C16H18F3N3S/c1-11(9-16(17,18)19)21-10-12-4-6-13(7-5-12)22-15(20)14-3-2-8-23-14/h2-8,11,21H,9-10H2,1H3,(H2,20,22)
InChIKeyPVAGOPXITYACTJ-UHFFFAOYSA-N
XLogP4.22
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]thiophene-2-carboximidamide
CID 54405425
4,4,4-trifluoro-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine
CID 103776427
N'-[4-(3-aminobutan-2-yl)phenyl]thiophene-2-carboximidamide
CID 142085142
N'-[4-[2-(pyrimidin-2-ylamino)ethyl]phenyl]thiophene-2-carboximidamide
CID 18976244
N-[4-[[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethylamino]methyl]phenyl]acetamide
CID 18765781
N'-[4-[4-[[amino(thiophen-2-yl)methylidene]amino]phenoxy]phenyl]thiophene-2-carboximidamide
CID 11200925
N'-[4-[[(2-sulfanylanilino)methylideneamino]methyl]phenyl]thiophene-2-carboximidamide
CID 54298600
N'-[3-[[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylamino]methyl]phenyl]thiophene-2-carboximidamide
CID 22646267
N'-[4-[[cyanomethyl(methyl)amino]methyl]phenyl]thiophene-2-carboximidamide
CID 22225903
N'-[4-[4-(4-anilinoanilino)butyl]phenyl]thiophene-2-carboximidamide
CID 22646381
N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]benzamide
CID 19353828
N'-[4-[2-[2-(3-chlorophenyl)ethylamino]ethyl]phenyl]thiophene-2-carboximidamide
CID 71718237

Frequently Asked Questions

What is the IUPAC name of N'-[4-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenyl]thiophene-2-carboximidamide?
The IUPAC name of N'-[4-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenyl]thiophene-2-carboximidamide (CID 10193503) is N'-[4-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenyl]thiophene-2-carboximidamide.
What is the SMILES notation for N'-[4-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenyl]thiophene-2-carboximidamide?
The canonical SMILES for N'-[4-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenyl]thiophene-2-carboximidamide is CC(CC(F)(F)F)NCc1ccc(/N=C(\N)c2cccs2)cc1.
What is the InChIKey of N'-[4-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenyl]thiophene-2-carboximidamide?
The InChIKey is PVAGOPXITYACTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3S/c1-11(9-16(17,18)19)21-10-12-4-6-13(7-5-12)22-15(20)14-3-2-8-23-14/h2-8,11,21H,9-10H2,1H3,(H2,20,22).
What are the key properties of N'-[4-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenyl]thiophene-2-carboximidamide?
N'-[4-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenyl]thiophene-2-carboximidamide has a molecular weight of 341.40 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenyl]thiophene-2-carboximidamide is sourced from PubChem (CID 10193503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).