N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-fluoro-4-methylbenzenecarboximidamide

C17H17F3N2 — CID 123999158

IUPACN'-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-fluoro-4-methylbenzenecarboximidamide
SMILESCc1ccc(/C(N)=N/Cc2ccc(C(C)(F)F)cc2)cc1F
InChIInChI=1S/C17H17F3N2/c1-11-3-6-13(9-15(11)18)16(21)22-10-12-4-7-14(8-5-12)17(2,19)20/h3-9H,10H2,1-2H3,(H2,21,22)
InChIKeyQGWUZMXINGLFLX-UHFFFAOYSA-N
MW306.33 g/mol
LogP4.15
Rot. Bonds4

About N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-fluoro-4-methylbenzenecarboximidamide

N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-fluoro-4-methylbenzenecarboximidamide (PubChem CID 123999158) has the molecular formula C17H17F3N2 and a molecular weight of 306.33 g/mol. Its IUPAC name is N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-fluoro-4-methylbenzenecarboximidamide.

Molecular Properties

Compound NameN'-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-fluoro-4-methylbenzenecarboximidamide
PubChem CID123999158
Molecular FormulaC17H17F3N2
Molecular Weight306.33 g/mol
Exact Mass306.13
IUPAC NameN'-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-fluoro-4-methylbenzenecarboximidamide
SMILESCc1ccc(/C(N)=N/Cc2ccc(C(C)(F)F)cc2)cc1F
InChIInChI=1S/C17H17F3N2/c1-11-3-6-13(9-15(11)18)16(21)22-10-12-4-7-14(8-5-12)17(2,19)20/h3-9H,10H2,1-2H3,(H2,21,22)
InChIKeyQGWUZMXINGLFLX-UHFFFAOYSA-N
XLogP4.15
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-methoxypyridine-3-carboximidamide
CID 123777466
N'-[(4-chlorophenyl)methyl]-4-[2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]propan-2-yl]benzenecarboximidamide
CID 170270607
N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-ethyl-2-hydroxybenzenecarboximidamide
CID 137083359
5-chloro-N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-6-methoxypyridine-3-carboximidamide
CID 123707692
N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-4-(trifluoromethyl)pyridine-2-carboximidamide;ethane
CID 144678118
5-(1,1-difluoroethyl)-2-hydroxy-N'-[[4-(trifluoromethyl)phenyl]methyl]benzenecarboximidamide
CID 144678459
5-(1,1-difluoroethyl)-N'-ethyl-2-methylbenzenecarboximidamide
CID 144678019
(E)-2,3-bis(3-fluoro-4-methylphenyl)but-2-enediamide
CID 71246699
1-(3-fluoro-4-methylphenyl)ethenamine
CID 129060192
4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111844451
2-[(3-fluoro-4-methylphenyl)methyl]-1-hexylguanidine
CID 111037720
4-N-[(3-fluoro-4-methylphenyl)methyl]benzene-1,4-dicarboxamide
CID 34486663

Frequently Asked Questions

What is the IUPAC name of N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-fluoro-4-methylbenzenecarboximidamide?
The IUPAC name of N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-fluoro-4-methylbenzenecarboximidamide (CID 123999158) is N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-fluoro-4-methylbenzenecarboximidamide.
What is the SMILES notation for N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-fluoro-4-methylbenzenecarboximidamide?
The canonical SMILES for N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-fluoro-4-methylbenzenecarboximidamide is Cc1ccc(/C(N)=N/Cc2ccc(C(C)(F)F)cc2)cc1F.
What is the InChIKey of N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-fluoro-4-methylbenzenecarboximidamide?
The InChIKey is QGWUZMXINGLFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2/c1-11-3-6-13(9-15(11)18)16(21)22-10-12-4-7-14(8-5-12)17(2,19)20/h3-9H,10H2,1-2H3,(H2,21,22).
What are the key properties of N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-fluoro-4-methylbenzenecarboximidamide?
N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-fluoro-4-methylbenzenecarboximidamide has a molecular weight of 306.33 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-fluoro-4-methylbenzenecarboximidamide is sourced from PubChem (CID 123999158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).