N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-2,3-dihydro-1H-isoindole-4-carboximidamide

C18H19F2N3 — CID 123151742

IUPACN'-[[4-(1,1-difluoroethyl)phenyl]methyl]-2,3-dihydro-1H-isoindole-4-carboximidamide
SMILESCC(F)(F)c1ccc(C/N=C(\N)c2cccc3c2CNC3)cc1
InChIInChI=1S/C18H19F2N3/c1-18(19,20)14-7-5-12(6-8-14)9-23-17(21)15-4-2-3-13-10-22-11-16(13)15/h2-8,22H,9-11H2,1H3,(H2,21,23)
InChIKeyJNYOVPRUTXJQDS-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.31
Rot. Bonds4

About N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-2,3-dihydro-1H-isoindole-4-carboximidamide

N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-2,3-dihydro-1H-isoindole-4-carboximidamide (PubChem CID 123151742) has the molecular formula C18H19F2N3 and a molecular weight of 315.37 g/mol. Its IUPAC name is N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-2,3-dihydro-1H-isoindole-4-carboximidamide.

Molecular Properties

Compound NameN'-[[4-(1,1-difluoroethyl)phenyl]methyl]-2,3-dihydro-1H-isoindole-4-carboximidamide
PubChem CID123151742
Molecular FormulaC18H19F2N3
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC NameN'-[[4-(1,1-difluoroethyl)phenyl]methyl]-2,3-dihydro-1H-isoindole-4-carboximidamide
SMILESCC(F)(F)c1ccc(C/N=C(\N)c2cccc3c2CNC3)cc1
InChIInChI=1S/C18H19F2N3/c1-18(19,20)14-7-5-12(6-8-14)9-23-17(21)15-4-2-3-13-10-22-11-16(13)15/h2-8,22H,9-11H2,1H3,(H2,21,23)
InChIKeyJNYOVPRUTXJQDS-UHFFFAOYSA-N
XLogP3.31
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(3,5-Dimethyl-benzyl)-4-trifluoromethyl-benzamidine
CID 44374616
1,3-Bis-[(Z)-4-methyl-benzylimino]-2,3-dihydro-1H-isoindole
CID 135418443
1,3-Bis-[(Z)-2-(4-fluoro-phenyl)-ethylimino]-2,3-dihydro-1H-isoindole
CID 136110886
1,3-Bis-[(Z)-2-p-tolyl-ethylimino]-2,3-dihydro-1H-isoindole
CID 136110891
(6R)-2-(2-methylphenyl)-6-[4-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyrimidine
CID 134952330
6-(aminomethyl)-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-1-amine
CID 16731001
N-[[7-(trifluoromethyl)naphthalen-2-yl]methyl]-3,4,5,6,7,8-hexahydro-2H-azonin-9-amine
CID 19771560
N-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 19771572
N-[[2-[3-(trifluoromethyl)phenyl]phenyl]methyl]-3,4-dihydro-2H-pyrrol-5-amine
CID 20370788
N-[[2-[3-(trifluoromethyl)phenyl]phenyl]methyl]-3,4-dihydro-2H-pyrrol-5-amine;hydrochloride
CID 20370792
2-[2-(alpha,alpha,beta,beta-Tetrafluorophenethyl)phenyl]-imidazolin
CID 20372262
4-(1,1,2,2-tetrafluoro-2-phenylethyl)-2,3-dihydro-1H-isoindole
CID 20372266

Frequently Asked Questions

What is the IUPAC name of N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-2,3-dihydro-1H-isoindole-4-carboximidamide?
The IUPAC name of N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-2,3-dihydro-1H-isoindole-4-carboximidamide (CID 123151742) is N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-2,3-dihydro-1H-isoindole-4-carboximidamide.
What is the SMILES notation for N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-2,3-dihydro-1H-isoindole-4-carboximidamide?
The canonical SMILES for N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-2,3-dihydro-1H-isoindole-4-carboximidamide is CC(F)(F)c1ccc(C/N=C(\N)c2cccc3c2CNC3)cc1.
What is the InChIKey of N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-2,3-dihydro-1H-isoindole-4-carboximidamide?
The InChIKey is JNYOVPRUTXJQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3/c1-18(19,20)14-7-5-12(6-8-14)9-23-17(21)15-4-2-3-13-10-22-11-16(13)15/h2-8,22H,9-11H2,1H3,(H2,21,23).
What are the key properties of N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-2,3-dihydro-1H-isoindole-4-carboximidamide?
N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-2,3-dihydro-1H-isoindole-4-carboximidamide has a molecular weight of 315.37 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-2,3-dihydro-1H-isoindole-4-carboximidamide is sourced from PubChem (CID 123151742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).