3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]propanimidamide;hydrochloride

C16H15Cl2F3N2O — CID 67775638

IUPAC3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]propanimidamide;hydrochloride
SMILESCl.[H]/N=C(\N)CCc1ccc(Oc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H14ClF3N2O.ClH/c17-14-7-6-12(9-13(14)16(18,19)20)23-11-4-1-10(2-5-11)3-8-15(21)22;/h1-2,4-7,9H,3,8H2,(H3,21,22);1H
InChIKeyYBYWXJOPDAFYGM-UHFFFAOYSA-N
MW379.21 g/mol
LogP5.44
Rot. Bonds5

About 3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]propanimidamide;hydrochloride

3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]propanimidamide;hydrochloride (PubChem CID 67775638) has the molecular formula C16H15Cl2F3N2O and a molecular weight of 379.21 g/mol. Its IUPAC name is 3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]propanimidamide;hydrochloride.

Molecular Properties

Compound Name3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]propanimidamide;hydrochloride
PubChem CID67775638
Molecular FormulaC16H15Cl2F3N2O
Molecular Weight379.21 g/mol
Exact Mass378.05
IUPAC Name3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]propanimidamide;hydrochloride
SMILESCl.[H]/N=C(\N)CCc1ccc(Oc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H14ClF3N2O.ClH/c17-14-7-6-12(9-13(14)16(18,19)20)23-11-4-1-10(2-5-11)3-8-15(21)22;/h1-2,4-7,9H,3,8H2,(H3,21,22);1H
InChIKeyYBYWXJOPDAFYGM-UHFFFAOYSA-N
XLogP5.44
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.21
LogP ≤ 55.44
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

3-[3-(4-chlorophenoxy)phenyl]-3,4-dihydro-2H-pyrrol-5-amine
CID 172458763
(3R)-3-[3-(4-chlorophenoxy)phenyl]-3,4-dihydro-2H-pyrrol-5-amine
CID 168451718
2-[4-Chloro-2-[3-(trifluoromethyl)phenoxy]phenyl]ethanimidoyl azide
CID 54158772
3-(4-(4-Chloro-3-(trifluoromethyl)phenoxy)phenyl)propanenitrile
CID 67773517
3-(4-(3-(Trifluoromethyl)phenoxy)phenyl)propanimidamide
CID 67773885
N-[(4-{[4-chloro-3-(trifluoromethyl)phenyl]oxy}phenyl)methyl]guanidine
CID 67773965
2-(4-{[4-chloro-3-(trifluoromethyl)phenyl]oxy}phenyl)-N-methylethanamine
CID 67774711
N-[2-(4-{[4-Chloro-3-(trifluoromethyl)phenyl]oxy}phenyl)ethyl]-N-methylguanidine
CID 67775141
2-(4-(4-Chloro-3-(trifluoromethyl)phenoxy)phenyl)ethanamine
CID 67775548
2-(4-{[4-Chloro-3-(trifluoromethyl)phenyl]oxy}-3-fluorophenyl)ethyl imidocarbamate
CID 67775567
3-(4-(4-Chloro-3-(trifluoromethyl)phenoxy)phenyl)propanimidamide
CID 67775639
2-(4-{[4-Chloro-3-(trifluoromethyl)phenyl]oxy}phenyl)ethyl imidocarbamate
CID 67775904

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]propanimidamide;hydrochloride?
The IUPAC name of 3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]propanimidamide;hydrochloride (CID 67775638) is 3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]propanimidamide;hydrochloride.
What is the SMILES notation for 3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]propanimidamide;hydrochloride?
The canonical SMILES for 3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]propanimidamide;hydrochloride is Cl.[H]/N=C(\N)CCc1ccc(Oc2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]propanimidamide;hydrochloride?
The InChIKey is YBYWXJOPDAFYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N2O.ClH/c17-14-7-6-12(9-13(14)16(18,19)20)23-11-4-1-10(2-5-11)3-8-15(21)22;/h1-2,4-7,9H,3,8H2,(H3,21,22);1H.
What are the key properties of 3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]propanimidamide;hydrochloride?
3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]propanimidamide;hydrochloride has a molecular weight of 379.21 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]propanimidamide;hydrochloride is sourced from PubChem (CID 67775638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).