N'-[4-(3-chloro-N-methylanilino)-2-fluoro-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide

C18H18ClF4N3 — CID 151658786

IUPACN'-[4-(3-chloro-N-methylanilino)-2-fluoro-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C(F)(F)F)c(N(C)c2cccc(Cl)c2)cc1F
InChIInChI=1S/C18H18ClF4N3/c1-4-25(2)11-24-16-9-14(18(21,22)23)17(10-15(16)20)26(3)13-7-5-6-12(19)8-13/h5-11H,4H2,1-3H3/b24-11+
InChIKeyQWBSEPVKLZFXBG-BHGWPJFGSA-N
MW387.81 g/mol
LogP5.88
Rot. Bonds5

About N'-[4-(3-chloro-N-methylanilino)-2-fluoro-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide

N'-[4-(3-chloro-N-methylanilino)-2-fluoro-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 151658786) has the molecular formula C18H18ClF4N3 and a molecular weight of 387.81 g/mol. Its IUPAC name is N'-[4-(3-chloro-N-methylanilino)-2-fluoro-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[4-(3-chloro-N-methylanilino)-2-fluoro-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID151658786
Molecular FormulaC18H18ClF4N3
Molecular Weight387.81 g/mol
Exact Mass387.11
IUPAC NameN'-[4-(3-chloro-N-methylanilino)-2-fluoro-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C(F)(F)F)c(N(C)c2cccc(Cl)c2)cc1F
InChIInChI=1S/C18H18ClF4N3/c1-4-25(2)11-24-16-9-14(18(21,22)23)17(10-15(16)20)26(3)13-7-5-6-12(19)8-13/h5-11H,4H2,1-3H3/b24-11+
InChIKeyQWBSEPVKLZFXBG-BHGWPJFGSA-N
XLogP5.88
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.81
LogP ≤ 55.88
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N'-[4-(3-chloro-N-methylanilino)-2-fluoro-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[4-(3-chloro-N-methylanilino)-2-fluoro-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide (CID 151658786) is N'-[4-(3-chloro-N-methylanilino)-2-fluoro-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[4-(3-chloro-N-methylanilino)-2-fluoro-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[4-(3-chloro-N-methylanilino)-2-fluoro-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C(F)(F)F)c(N(C)c2cccc(Cl)c2)cc1F.
What is the InChIKey of N'-[4-(3-chloro-N-methylanilino)-2-fluoro-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is QWBSEPVKLZFXBG-BHGWPJFGSA-N. The full InChI is InChI=1S/C18H18ClF4N3/c1-4-25(2)11-24-16-9-14(18(21,22)23)17(10-15(16)20)26(3)13-7-5-6-12(19)8-13/h5-11H,4H2,1-3H3/b24-11+.
What are the key properties of N'-[4-(3-chloro-N-methylanilino)-2-fluoro-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide?
N'-[4-(3-chloro-N-methylanilino)-2-fluoro-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 387.81 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(3-chloro-N-methylanilino)-2-fluoro-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 151658786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).