1-(3-ethylphenyl)-2-[3-(trifluoromethoxy)phenyl]guanidine

C16H16F3N3O — CID 18751887

IUPAC1-(3-ethylphenyl)-2-[3-(trifluoromethoxy)phenyl]guanidine
SMILESCCc1cccc(N/C(N)=N/c2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C16H16F3N3O/c1-2-11-5-3-6-12(9-11)21-15(20)22-13-7-4-8-14(10-13)23-16(17,18)19/h3-10H,2H2,1H3,(H3,20,21,22)
InChIKeyUEIKEBMVMRGRDK-UHFFFAOYSA-N
MW323.32 g/mol
LogP4.21
Rot. Bonds4

About 1-(3-ethylphenyl)-2-[3-(trifluoromethoxy)phenyl]guanidine

1-(3-ethylphenyl)-2-[3-(trifluoromethoxy)phenyl]guanidine (PubChem CID 18751887) has the molecular formula C16H16F3N3O and a molecular weight of 323.32 g/mol. Its IUPAC name is 1-(3-ethylphenyl)-2-[3-(trifluoromethoxy)phenyl]guanidine.

Molecular Properties

Compound Name1-(3-ethylphenyl)-2-[3-(trifluoromethoxy)phenyl]guanidine
PubChem CID18751887
Molecular FormulaC16H16F3N3O
Molecular Weight323.32 g/mol
Exact Mass323.12
IUPAC Name1-(3-ethylphenyl)-2-[3-(trifluoromethoxy)phenyl]guanidine
SMILESCCc1cccc(N/C(N)=N/c2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C16H16F3N3O/c1-2-11-5-3-6-12(9-11)21-15(20)22-13-7-4-8-14(10-13)23-16(17,18)19/h3-10H,2H2,1H3,(H3,20,21,22)
InChIKeyUEIKEBMVMRGRDK-UHFFFAOYSA-N
XLogP4.21
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 54.21
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-(3-methoxyphenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine
CID 895660
N-(4-ethylphenyl)-N'-(3-methoxyphenyl)urea
CID 6469717
N,N''-Bis-(3-methoxy-phenyl)-guanidine
CID 10016031
1-(3-Methoxyphenyl)-1-methyl-2-naphthalen-1-ylguanidine
CID 44287170
2-[3-(4-Fluorophenoxy)propyl]-1-[4-(trifluoromethyl)phenyl]guanidine
CID 72950697
Acetamide, n-(3-((3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)phenyl)methoxy)phenyl)-
CID 434139
N-Adamantan-1-yl-N''-(3-methoxy-phenyl)-guanidine
CID 15065449
1-(3-Benzyloxyphenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine
CID 16073786
6,6-Dimethyl-1-[3-[4-[3-(trifluoromethyl)phenoxy]butoxy]phenyl]-1,3,5-triazine-2,4-diamine
CID 16073790
6,6-Dimethyl-1-[3-[2-[3-(trifluoromethyl)phenoxy]ethoxy]phenyl]-1,3,5-triazine-2,4-diamine
CID 16073795
[3-[[3-(4,6-Diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]methoxy]phenyl]urea
CID 16073804
[3-[[3-(4,6-Diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]methoxy]phenyl]thiourea
CID 44280738

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylphenyl)-2-[3-(trifluoromethoxy)phenyl]guanidine?
The IUPAC name of 1-(3-ethylphenyl)-2-[3-(trifluoromethoxy)phenyl]guanidine (CID 18751887) is 1-(3-ethylphenyl)-2-[3-(trifluoromethoxy)phenyl]guanidine.
What is the SMILES notation for 1-(3-ethylphenyl)-2-[3-(trifluoromethoxy)phenyl]guanidine?
The canonical SMILES for 1-(3-ethylphenyl)-2-[3-(trifluoromethoxy)phenyl]guanidine is CCc1cccc(N/C(N)=N/c2cccc(OC(F)(F)F)c2)c1.
What is the InChIKey of 1-(3-ethylphenyl)-2-[3-(trifluoromethoxy)phenyl]guanidine?
The InChIKey is UEIKEBMVMRGRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O/c1-2-11-5-3-6-12(9-11)21-15(20)22-13-7-4-8-14(10-13)23-16(17,18)19/h3-10H,2H2,1H3,(H3,20,21,22).
What are the key properties of 1-(3-ethylphenyl)-2-[3-(trifluoromethoxy)phenyl]guanidine?
1-(3-ethylphenyl)-2-[3-(trifluoromethoxy)phenyl]guanidine has a molecular weight of 323.32 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylphenyl)-2-[3-(trifluoromethoxy)phenyl]guanidine is sourced from PubChem (CID 18751887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).