1-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine;methylsulfanylmethane

C19H25F3N2O2S — CID 142291989

IUPAC1-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine;methylsulfanylmethane
SMILESCCOc1cc(CNc2ccc(C(F)(F)F)cc2N)ccc1OC.CSC
InChIInChI=1S/C17H19F3N2O2.C2H6S/c1-3-24-16-8-11(4-7-15(16)23-2)10-22-14-6-5-12(9-13(14)21)17(18,19)20;1-3-2/h4-9,22H,3,10,21H2,1-2H3;1-2H3
InChIKeyNFRRLCFSZYCTLM-UHFFFAOYSA-N
MW402.48 g/mol
LogP5.29
Rot. Bonds6

About 1-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine;methylsulfanylmethane

1-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine;methylsulfanylmethane (PubChem CID 142291989) has the molecular formula C19H25F3N2O2S and a molecular weight of 402.48 g/mol. Its IUPAC name is 1-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine;methylsulfanylmethane.

Molecular Properties

Compound Name1-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine;methylsulfanylmethane
PubChem CID142291989
Molecular FormulaC19H25F3N2O2S
Molecular Weight402.48 g/mol
Exact Mass402.16
IUPAC Name1-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine;methylsulfanylmethane
SMILESCCOc1cc(CNc2ccc(C(F)(F)F)cc2N)ccc1OC.CSC
InChIInChI=1S/C17H19F3N2O2.C2H6S/c1-3-24-16-8-11(4-7-15(16)23-2)10-22-14-6-5-12(9-13(14)21)17(18,19)20;1-3-2/h4-9,22H,3,10,21H2,1-2H3;1-2H3
InChIKeyNFRRLCFSZYCTLM-UHFFFAOYSA-N
XLogP5.29
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.48
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-N-[(6-methoxy-3-pyridinyl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine
CID 62990420
N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylpropan-2-amine
CID 4717191
N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylaniline
CID 900370
1-[(3,4-diethoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100667421
1-N-[(3-chlorophenyl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine
CID 62537577
N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-fluoro-4-methylaniline
CID 28890884
2-chloro-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-nitroaniline
CID 78885729
N-[(3-ethoxy-4-methoxyphenyl)methyl]ethanamine
CID 4717500
N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methoxyaniline
CID 28612218
2-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(2-fluorophenyl)pyridine-2,3-diamine;methylsulfanylmethane
CID 142291898
1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-N-methylmethanamine
CID 43278729
2-ethoxy-N-ethyl-5-(trifluoromethyl)aniline
CID 82262859

Frequently Asked Questions

What is the IUPAC name of 1-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine;methylsulfanylmethane?
The IUPAC name of 1-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine;methylsulfanylmethane (CID 142291989) is 1-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine;methylsulfanylmethane.
What is the SMILES notation for 1-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine;methylsulfanylmethane?
The canonical SMILES for 1-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine;methylsulfanylmethane is CCOc1cc(CNc2ccc(C(F)(F)F)cc2N)ccc1OC.CSC.
What is the InChIKey of 1-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine;methylsulfanylmethane?
The InChIKey is NFRRLCFSZYCTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O2.C2H6S/c1-3-24-16-8-11(4-7-15(16)23-2)10-22-14-6-5-12(9-13(14)21)17(18,19)20;1-3-2/h4-9,22H,3,10,21H2,1-2H3;1-2H3.
What are the key properties of 1-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine;methylsulfanylmethane?
1-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine;methylsulfanylmethane has a molecular weight of 402.48 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine;methylsulfanylmethane is sourced from PubChem (CID 142291989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).