3-N-[2-chloro-4-(trifluoromethyl)phenyl]-5-methoxybenzene-1,3-diamine

C14H12ClF3N2O — CID 80739420

IUPAC3-N-[2-chloro-4-(trifluoromethyl)phenyl]-5-methoxybenzene-1,3-diamine
SMILESCOc1cc(N)cc(Nc2ccc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C14H12ClF3N2O/c1-21-11-6-9(19)5-10(7-11)20-13-3-2-8(4-12(13)15)14(16,17)18/h2-7,20H,19H2,1H3
InChIKeyJWAOTAWFJOMOPR-UHFFFAOYSA-N
MW316.71 g/mol
LogP4.69
Rot. Bonds3

About 3-N-[2-chloro-4-(trifluoromethyl)phenyl]-5-methoxybenzene-1,3-diamine

3-N-[2-chloro-4-(trifluoromethyl)phenyl]-5-methoxybenzene-1,3-diamine (PubChem CID 80739420) has the molecular formula C14H12ClF3N2O and a molecular weight of 316.71 g/mol. Its IUPAC name is 3-N-[2-chloro-4-(trifluoromethyl)phenyl]-5-methoxybenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[2-chloro-4-(trifluoromethyl)phenyl]-5-methoxybenzene-1,3-diamine
PubChem CID80739420
Molecular FormulaC14H12ClF3N2O
Molecular Weight316.71 g/mol
Exact Mass316.06
IUPAC Name3-N-[2-chloro-4-(trifluoromethyl)phenyl]-5-methoxybenzene-1,3-diamine
SMILESCOc1cc(N)cc(Nc2ccc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C14H12ClF3N2O/c1-21-11-6-9(19)5-10(7-11)20-13-3-2-8(4-12(13)15)14(16,17)18/h2-7,20H,19H2,1H3
InChIKeyJWAOTAWFJOMOPR-UHFFFAOYSA-N
XLogP4.69
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.71
LogP ≤ 54.69
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-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,3-diamine
CID 80738994
3-N-(2-chloro-4-methylphenyl)-5-methoxybenzene-1,3-diamine
CID 80723730
5-methoxy-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-diamine
CID 80722727
3-N-(2,6-dichlorophenyl)-5-methoxybenzene-1,3-diamine
CID 80735790
3-N-(2-chloro-3-methylphenyl)-5-methoxybenzene-1,3-diamine
CID 114251434
5-methoxy-3-N-(2-methoxyphenyl)benzene-1,3-diamine
CID 80722898
3-N-(5-fluoro-2-methylphenyl)-5-methoxybenzene-1,3-diamine
CID 80722407
4-chloro-1-N-[2-chloro-4-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 63667774
N-(3-amino-5-methoxyphenyl)-3-(trifluoromethyl)benzamide
CID 69057355
3-N-(2-chloro-4-methylphenyl)-5-propan-2-yloxybenzene-1,3-diamine
CID 80721519
1-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-fluoro-5-methylbenzene-1,2-diamine
CID 103590407
5-methoxy-3-N-(3-methoxyphenyl)benzene-1,3-diamine
CID 80722123

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-chloro-4-(trifluoromethyl)phenyl]-5-methoxybenzene-1,3-diamine?
The IUPAC name of 3-N-[2-chloro-4-(trifluoromethyl)phenyl]-5-methoxybenzene-1,3-diamine (CID 80739420) is 3-N-[2-chloro-4-(trifluoromethyl)phenyl]-5-methoxybenzene-1,3-diamine.
What is the SMILES notation for 3-N-[2-chloro-4-(trifluoromethyl)phenyl]-5-methoxybenzene-1,3-diamine?
The canonical SMILES for 3-N-[2-chloro-4-(trifluoromethyl)phenyl]-5-methoxybenzene-1,3-diamine is COc1cc(N)cc(Nc2ccc(C(F)(F)F)cc2Cl)c1.
What is the InChIKey of 3-N-[2-chloro-4-(trifluoromethyl)phenyl]-5-methoxybenzene-1,3-diamine?
The InChIKey is JWAOTAWFJOMOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N2O/c1-21-11-6-9(19)5-10(7-11)20-13-3-2-8(4-12(13)15)14(16,17)18/h2-7,20H,19H2,1H3.
What are the key properties of 3-N-[2-chloro-4-(trifluoromethyl)phenyl]-5-methoxybenzene-1,3-diamine?
3-N-[2-chloro-4-(trifluoromethyl)phenyl]-5-methoxybenzene-1,3-diamine has a molecular weight of 316.71 g/mol, XLogP of 4.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-chloro-4-(trifluoromethyl)phenyl]-5-methoxybenzene-1,3-diamine is sourced from PubChem (CID 80739420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).