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

C17H18F2N2 — CID 123348931

IUPACN'-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methylbenzenecarboximidamide
SMILESCc1cccc(/C(N)=N/Cc2ccc(C(C)(F)F)cc2)c1
InChIInChI=1S/C17H18F2N2/c1-12-4-3-5-14(10-12)16(20)21-11-13-6-8-15(9-7-13)17(2,18)19/h3-10H,11H2,1-2H3,(H2,20,21)
InChIKeyTWKQZHNSIUMQKV-UHFFFAOYSA-N
MW288.34 g/mol
LogP4.01
Rot. Bonds4

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

N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methylbenzenecarboximidamide (PubChem CID 123348931) has the molecular formula C17H18F2N2 and a molecular weight of 288.34 g/mol. Its IUPAC name is N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methylbenzenecarboximidamide.

Molecular Properties

Compound NameN'-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methylbenzenecarboximidamide
PubChem CID123348931
Molecular FormulaC17H18F2N2
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC NameN'-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methylbenzenecarboximidamide
SMILESCc1cccc(/C(N)=N/Cc2ccc(C(C)(F)F)cc2)c1
InChIInChI=1S/C17H18F2N2/c1-12-4-3-5-14(10-12)16(20)21-11-13-6-8-15(9-7-13)17(2,18)19/h3-10H,11H2,1-2H3,(H2,20,21)
InChIKeyTWKQZHNSIUMQKV-UHFFFAOYSA-N
XLogP4.01
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 54.01
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

(E)-3-phenyl-N'-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enimidamide
CID 9901060
(E)-3-phenyl-N'-[[3-(trifluoromethyl)phenyl]methyl]prop-2-enimidamide
CID 9922486
(E)-N'-benzyl-3-(3,4-difluorophenyl)prop-2-enimidamide
CID 9943403
N-Phenethyl-benzamidine
CID 12511926
N'-benzylnaphthalene-2-carboximidamide
CID 20706473
Benzamidine, N-benzyl-, hydrochloride
CID 200368
N'-benzyl-3-phenylpropanimidamide
CID 44374420
N-(3,5-Dimethyl-benzyl)-4-trifluoromethyl-benzamidine
CID 44374616
4-Trifluoromethyl-N-(3-trifluoromethyl-benzyl)-benzamidine
CID 44374617
N-benzyl-4-(trifluoromethyl)benzene-1-carboximidamide
CID 44374892
N'-[12-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]dodecyl]-4-(trifluoromethyl)benzenecarboximidamide;dihydrochloride
CID 52944106
N'-[12-[[amino-(4-methylphenyl)methylidene]amino]dodecyl]-4-methylbenzenecarboximidamide;dihydrochloride
CID 52944975

Frequently Asked Questions

What is the IUPAC name of N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methylbenzenecarboximidamide?
The IUPAC name of N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methylbenzenecarboximidamide (CID 123348931) is N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methylbenzenecarboximidamide.
What is the SMILES notation for N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methylbenzenecarboximidamide?
The canonical SMILES for N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methylbenzenecarboximidamide is Cc1cccc(/C(N)=N/Cc2ccc(C(C)(F)F)cc2)c1.
What is the InChIKey of N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methylbenzenecarboximidamide?
The InChIKey is TWKQZHNSIUMQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2/c1-12-4-3-5-14(10-12)16(20)21-11-13-6-8-15(9-7-13)17(2,18)19/h3-10H,11H2,1-2H3,(H2,20,21).
What are the key properties of N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methylbenzenecarboximidamide?
N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methylbenzenecarboximidamide has a molecular weight of 288.34 g/mol, XLogP of 4.01, 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-methylbenzenecarboximidamide is sourced from PubChem (CID 123348931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).