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

C18H17ClF4N2 — CID 123759098

IUPAC4-chloro-3-(1,1-difluoroethyl)-N'-[[4-(1,1-difluoroethyl)phenyl]methyl]benzenecarboximidamide
SMILESCC(F)(F)c1ccc(C/N=C(\N)c2ccc(Cl)c(C(C)(F)F)c2)cc1
InChIInChI=1S/C18H17ClF4N2/c1-17(20,21)13-6-3-11(4-7-13)10-25-16(24)12-5-8-15(19)14(9-12)18(2,22)23/h3-9H,10H2,1-2H3,(H2,24,25)
InChIKeyOZHWXIHVYFZHCC-UHFFFAOYSA-N
MW372.79 g/mol
LogP5.47
Rot. Bonds5

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

4-chloro-3-(1,1-difluoroethyl)-N'-[[4-(1,1-difluoroethyl)phenyl]methyl]benzenecarboximidamide (PubChem CID 123759098) has the molecular formula C18H17ClF4N2 and a molecular weight of 372.79 g/mol. Its IUPAC name is 4-chloro-3-(1,1-difluoroethyl)-N'-[[4-(1,1-difluoroethyl)phenyl]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-chloro-3-(1,1-difluoroethyl)-N'-[[4-(1,1-difluoroethyl)phenyl]methyl]benzenecarboximidamide
PubChem CID123759098
Molecular FormulaC18H17ClF4N2
Molecular Weight372.79 g/mol
Exact Mass372.10
IUPAC Name4-chloro-3-(1,1-difluoroethyl)-N'-[[4-(1,1-difluoroethyl)phenyl]methyl]benzenecarboximidamide
SMILESCC(F)(F)c1ccc(C/N=C(\N)c2ccc(Cl)c(C(C)(F)F)c2)cc1
InChIInChI=1S/C18H17ClF4N2/c1-17(20,21)13-6-3-11(4-7-13)10-25-16(24)12-5-8-15(19)14(9-12)18(2,22)23/h3-9H,10H2,1-2H3,(H2,24,25)
InChIKeyOZHWXIHVYFZHCC-UHFFFAOYSA-N
XLogP5.47
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.79
LogP ≤ 55.47
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-benzyl-4-chlorobenzenecarboximidamide
CID 2806914
N-(3,5-Dimethyl-benzyl)-4-trifluoromethyl-benzamidine
CID 44374616
4-Trifluoromethyl-N-(3-trifluoromethyl-benzyl)-benzamidine
CID 44374617
N-(3-Chloro-benzyl)-4-trifluoromethyl-benzamidine
CID 44374627
N-(2-Chloro-benzyl)-4-trifluoromethyl-benzamidine
CID 44374660
N'-[(3-chlorophenyl)methyl]-3-(trifluoromethyl)benzenecarboximidamide
CID 20706459
N'-[(3-chlorophenyl)methyl]-4-fluoro-3-(trifluoromethyl)benzenecarboximidamide
CID 20706460
N-(3,5-bis(trifluoromethyl)benzylidene)(2-chloro-5-(trifluoromethyl)phenyl)methanamine
CID 86614963
N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methylbenzenecarboximidamide
CID 123348931
5-ethyl-2-fluoro-N'-[[4-(trifluoromethyl)phenyl]methyl]benzenecarboximidamide
CID 123539445
N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,5-dimethylbenzenecarboximidamide
CID 123853345
3-methyl-N'-[[4-(trifluoromethyl)phenyl]methyl]benzenecarboximidamide
CID 123861905

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(1,1-difluoroethyl)-N'-[[4-(1,1-difluoroethyl)phenyl]methyl]benzenecarboximidamide?
The IUPAC name of 4-chloro-3-(1,1-difluoroethyl)-N'-[[4-(1,1-difluoroethyl)phenyl]methyl]benzenecarboximidamide (CID 123759098) is 4-chloro-3-(1,1-difluoroethyl)-N'-[[4-(1,1-difluoroethyl)phenyl]methyl]benzenecarboximidamide.
What is the SMILES notation for 4-chloro-3-(1,1-difluoroethyl)-N'-[[4-(1,1-difluoroethyl)phenyl]methyl]benzenecarboximidamide?
The canonical SMILES for 4-chloro-3-(1,1-difluoroethyl)-N'-[[4-(1,1-difluoroethyl)phenyl]methyl]benzenecarboximidamide is CC(F)(F)c1ccc(C/N=C(\N)c2ccc(Cl)c(C(C)(F)F)c2)cc1.
What is the InChIKey of 4-chloro-3-(1,1-difluoroethyl)-N'-[[4-(1,1-difluoroethyl)phenyl]methyl]benzenecarboximidamide?
The InChIKey is OZHWXIHVYFZHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF4N2/c1-17(20,21)13-6-3-11(4-7-13)10-25-16(24)12-5-8-15(19)14(9-12)18(2,22)23/h3-9H,10H2,1-2H3,(H2,24,25).
What are the key properties of 4-chloro-3-(1,1-difluoroethyl)-N'-[[4-(1,1-difluoroethyl)phenyl]methyl]benzenecarboximidamide?
4-chloro-3-(1,1-difluoroethyl)-N'-[[4-(1,1-difluoroethyl)phenyl]methyl]benzenecarboximidamide has a molecular weight of 372.79 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(1,1-difluoroethyl)-N'-[[4-(1,1-difluoroethyl)phenyl]methyl]benzenecarboximidamide is sourced from PubChem (CID 123759098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).