5-methoxy-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-diamine

C14H13F3N2O — CID 80722727

IUPAC5-methoxy-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-diamine
SMILESCOc1cc(N)cc(Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C14H13F3N2O/c1-20-13-7-10(18)6-12(8-13)19-11-4-2-3-9(5-11)14(15,16)17/h2-8,19H,18H2,1H3
InChIKeyQVMGPQPEYURJOH-UHFFFAOYSA-N
MW282.27 g/mol
LogP4.04
Rot. Bonds3

About 5-methoxy-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-diamine

5-methoxy-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-diamine (PubChem CID 80722727) has the molecular formula C14H13F3N2O and a molecular weight of 282.27 g/mol. Its IUPAC name is 5-methoxy-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-diamine.

Molecular Properties

Compound Name5-methoxy-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-diamine
PubChem CID80722727
Molecular FormulaC14H13F3N2O
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC Name5-methoxy-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-diamine
SMILESCOc1cc(N)cc(Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C14H13F3N2O/c1-20-13-7-10(18)6-12(8-13)19-11-4-2-3-9(5-11)14(15,16)17/h2-8,19H,18H2,1H3
InChIKeyQVMGPQPEYURJOH-UHFFFAOYSA-N
XLogP4.04
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-methoxy-3-N-(3-methoxyphenyl)benzene-1,3-diamine
CID 80722123
3-N-(3,5-dimethoxyphenyl)benzene-1,3-diamine
CID 43132798
5-methoxy-3-N-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,3-diamine
CID 80738994
3-N-[2-chloro-4-(trifluoromethyl)phenyl]-5-methoxybenzene-1,3-diamine
CID 80739420
N-(3-amino-5-methoxyphenyl)-3-(trifluoromethyl)benzamide
CID 69057355
3-N-(3,4-difluorophenyl)-5-methoxybenzene-1,3-diamine
CID 80722910
1-(3,5-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 971869
4-N-(3-methoxyphenyl)-2-methyl-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 112878340
3-N-(2,6-dichlorophenyl)-5-methoxybenzene-1,3-diamine
CID 80735790
1-(3-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 976911
3-N-(4-methoxyphenyl)benzene-1,3-diamine
CID 22486418
1-N-methyl-4-N-[3-(trifluoromethyl)phenyl]benzene-1,4-diamine
CID 117027255

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-diamine?
The IUPAC name of 5-methoxy-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-diamine (CID 80722727) is 5-methoxy-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-diamine.
What is the SMILES notation for 5-methoxy-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-diamine?
The canonical SMILES for 5-methoxy-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-diamine is COc1cc(N)cc(Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 5-methoxy-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-diamine?
The InChIKey is QVMGPQPEYURJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O/c1-20-13-7-10(18)6-12(8-13)19-11-4-2-3-9(5-11)14(15,16)17/h2-8,19H,18H2,1H3.
What are the key properties of 5-methoxy-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-diamine?
5-methoxy-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-diamine has a molecular weight of 282.27 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-diamine is sourced from PubChem (CID 80722727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).