2-[[1-(2-chlorophenyl)ethyl-methylamino]methyl]-3,3,3-trifluoropropanimidamide

C13H17ClF3N3 — CID 103370719

IUPAC2-[[1-(2-chlorophenyl)ethyl-methylamino]methyl]-3,3,3-trifluoropropanimidamide
SMILES[H]/N=C(\N)C(CN(C)C(C)c1ccccc1Cl)C(F)(F)F
InChIInChI=1S/C13H17ClF3N3/c1-8(9-5-3-4-6-11(9)14)20(2)7-10(12(18)19)13(15,16)17/h3-6,8,10H,7H2,1-2H3,(H3,18,19)
InChIKeyKXKGOUCSXIUYNK-UHFFFAOYSA-N
MW307.75 g/mol
LogP3.45
Rot. Bonds5

About 2-[[1-(2-chlorophenyl)ethyl-methylamino]methyl]-3,3,3-trifluoropropanimidamide

2-[[1-(2-chlorophenyl)ethyl-methylamino]methyl]-3,3,3-trifluoropropanimidamide (PubChem CID 103370719) has the molecular formula C13H17ClF3N3 and a molecular weight of 307.75 g/mol. Its IUPAC name is 2-[[1-(2-chlorophenyl)ethyl-methylamino]methyl]-3,3,3-trifluoropropanimidamide.

Molecular Properties

Compound Name2-[[1-(2-chlorophenyl)ethyl-methylamino]methyl]-3,3,3-trifluoropropanimidamide
PubChem CID103370719
Molecular FormulaC13H17ClF3N3
Molecular Weight307.75 g/mol
Exact Mass307.11
IUPAC Name2-[[1-(2-chlorophenyl)ethyl-methylamino]methyl]-3,3,3-trifluoropropanimidamide
SMILES[H]/N=C(\N)C(CN(C)C(C)c1ccccc1Cl)C(F)(F)F
InChIInChI=1S/C13H17ClF3N3/c1-8(9-5-3-4-6-11(9)14)20(2)7-10(12(18)19)13(15,16)17/h3-6,8,10H,7H2,1-2H3,(H3,18,19)
InChIKeyKXKGOUCSXIUYNK-UHFFFAOYSA-N
XLogP3.45
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.75
LogP ≤ 53.45
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-[1-(2-chloro-6-fluorophenyl)ethyl]-N'-cyano-N-methylpropanimidamide
CID 10264989
1-Butyl-2-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidin-3-imine
CID 21533713
1-Butyl-2-[4-chloro-3-(difluoromethyl)phenyl]pyrrolidin-3-imine
CID 21533717
[3-(2-Chloro-6-fluorophenyl)-6-imino-1,5-dimethyl-2,5-dihydropyridin-2-yl]methanamine
CID 91088564
[3-(2-Chloro-5-fluorophenyl)-6-imino-1,5-dimethyl-2,5-dihydropyridin-2-yl]methanamine
CID 91217691
[3-(2-Chloro-4-fluorophenyl)-6-imino-1,5-dimethyl-2,5-dihydropyridin-2-yl]methanamine
CID 91425310
N-[1-(2-chloro-6-fluorophenyl)ethyl]-N'-cyano-N-methylethanimidamide
CID 142827742
N-(azetidin-3-ylmethyl)-1-(2-chlorophenyl)-2,2,2-trifluoroethanamine
CID 151628627
1-(2-chloro-6-fluorophenyl)-N,N-diethylethane-1,2-diamine
CID 16642825
1-(2-chloro-6-fluorophenyl)-N,N-dipropylethane-1,2-diamine
CID 16642826
1-(2-chloro-6-fluorophenyl)-N-methyl-N-propan-2-ylethane-1,2-diamine
CID 16795300
N-butyl-1-(2-chloro-6-fluorophenyl)-N-methylethane-1,2-diamine
CID 20121166

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-chlorophenyl)ethyl-methylamino]methyl]-3,3,3-trifluoropropanimidamide?
The IUPAC name of 2-[[1-(2-chlorophenyl)ethyl-methylamino]methyl]-3,3,3-trifluoropropanimidamide (CID 103370719) is 2-[[1-(2-chlorophenyl)ethyl-methylamino]methyl]-3,3,3-trifluoropropanimidamide.
What is the SMILES notation for 2-[[1-(2-chlorophenyl)ethyl-methylamino]methyl]-3,3,3-trifluoropropanimidamide?
The canonical SMILES for 2-[[1-(2-chlorophenyl)ethyl-methylamino]methyl]-3,3,3-trifluoropropanimidamide is [H]/N=C(\N)C(CN(C)C(C)c1ccccc1Cl)C(F)(F)F.
What is the InChIKey of 2-[[1-(2-chlorophenyl)ethyl-methylamino]methyl]-3,3,3-trifluoropropanimidamide?
The InChIKey is KXKGOUCSXIUYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF3N3/c1-8(9-5-3-4-6-11(9)14)20(2)7-10(12(18)19)13(15,16)17/h3-6,8,10H,7H2,1-2H3,(H3,18,19).
What are the key properties of 2-[[1-(2-chlorophenyl)ethyl-methylamino]methyl]-3,3,3-trifluoropropanimidamide?
2-[[1-(2-chlorophenyl)ethyl-methylamino]methyl]-3,3,3-trifluoropropanimidamide has a molecular weight of 307.75 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-chlorophenyl)ethyl-methylamino]methyl]-3,3,3-trifluoropropanimidamide is sourced from PubChem (CID 103370719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).