1-(3,4-difluorophenyl)-N-[(4-methylthiophen-2-yl)-(3-nitrophenyl)methyl]ethanamine

C20H18F2N2O2S — CID 18334253

IUPAC1-(3,4-difluorophenyl)-N-[(4-methylthiophen-2-yl)-(3-nitrophenyl)methyl]ethanamine
SMILESCc1csc(C(NC(C)c2ccc(F)c(F)c2)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C20H18F2N2O2S/c1-12-8-19(27-11-12)20(15-4-3-5-16(9-15)24(25)26)23-13(2)14-6-7-17(21)18(22)10-14/h3-11,13,20,23H,1-2H3
InChIKeyMLEMZTSQXPJNHA-UHFFFAOYSA-N
MW388.44 g/mol
LogP5.68
Rot. Bonds6

About 1-(3,4-difluorophenyl)-N-[(4-methylthiophen-2-yl)-(3-nitrophenyl)methyl]ethanamine

1-(3,4-difluorophenyl)-N-[(4-methylthiophen-2-yl)-(3-nitrophenyl)methyl]ethanamine (PubChem CID 18334253) has the molecular formula C20H18F2N2O2S and a molecular weight of 388.44 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-N-[(4-methylthiophen-2-yl)-(3-nitrophenyl)methyl]ethanamine.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-N-[(4-methylthiophen-2-yl)-(3-nitrophenyl)methyl]ethanamine
PubChem CID18334253
Molecular FormulaC20H18F2N2O2S
Molecular Weight388.44 g/mol
Exact Mass388.11
IUPAC Name1-(3,4-difluorophenyl)-N-[(4-methylthiophen-2-yl)-(3-nitrophenyl)methyl]ethanamine
SMILESCc1csc(C(NC(C)c2ccc(F)c(F)c2)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C20H18F2N2O2S/c1-12-8-19(27-11-12)20(15-4-3-5-16(9-15)24(25)26)23-13(2)14-6-7-17(21)18(22)10-14/h3-11,13,20,23H,1-2H3
InChIKeyMLEMZTSQXPJNHA-UHFFFAOYSA-N
XLogP5.68
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.44
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-(3,4-difluorophenyl)-N-[(4-methoxyphenyl)-(3-nitrophenyl)methyl]ethanamine
CID 70189816
N-[(4-methoxyphenyl)-(3-nitrophenyl)methyl]-1-(3,4,5-trifluorophenyl)ethanamine
CID 18334139
3-[[1-(3,4-difluorophenyl)ethylamino]-thiophen-2-ylmethyl]aniline
CID 18334203
2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-N-(3-nitrophenyl)acetamide
CID 9376830
N-[(3,4-difluorophenyl)methyl]-1-(4-methoxyphenyl)-1-(3-nitrophenyl)methanamine
CID 18334142
1-cyclopentyl-N-[1-(3-nitrophenyl)ethyl]ethanamine
CID 55097157
4-chloro-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43081425
3-ethyl-N-[1-(3-nitrophenyl)ethyl]pentan-2-amine
CID 63842993
N-[1-(3,4-difluorophenyl)ethyl]-2,4-dinitroaniline
CID 84929910
(1S)-1-cyclohexyl-N-[1-(3-nitrophenyl)ethyl]ethanamine
CID 81387591
5-bromo-N-[1-(3-nitrophenyl)ethyl]thiophene-3-carboxamide
CID 47267855
(1R)-N-[1-(3,4-difluorophenyl)ethyl]-1-(3-fluorophenyl)ethanamine
CID 81368634

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-N-[(4-methylthiophen-2-yl)-(3-nitrophenyl)methyl]ethanamine?
The IUPAC name of 1-(3,4-difluorophenyl)-N-[(4-methylthiophen-2-yl)-(3-nitrophenyl)methyl]ethanamine (CID 18334253) is 1-(3,4-difluorophenyl)-N-[(4-methylthiophen-2-yl)-(3-nitrophenyl)methyl]ethanamine.
What is the SMILES notation for 1-(3,4-difluorophenyl)-N-[(4-methylthiophen-2-yl)-(3-nitrophenyl)methyl]ethanamine?
The canonical SMILES for 1-(3,4-difluorophenyl)-N-[(4-methylthiophen-2-yl)-(3-nitrophenyl)methyl]ethanamine is Cc1csc(C(NC(C)c2ccc(F)c(F)c2)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-N-[(4-methylthiophen-2-yl)-(3-nitrophenyl)methyl]ethanamine?
The InChIKey is MLEMZTSQXPJNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N2O2S/c1-12-8-19(27-11-12)20(15-4-3-5-16(9-15)24(25)26)23-13(2)14-6-7-17(21)18(22)10-14/h3-11,13,20,23H,1-2H3.
What are the key properties of 1-(3,4-difluorophenyl)-N-[(4-methylthiophen-2-yl)-(3-nitrophenyl)methyl]ethanamine?
1-(3,4-difluorophenyl)-N-[(4-methylthiophen-2-yl)-(3-nitrophenyl)methyl]ethanamine has a molecular weight of 388.44 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-N-[(4-methylthiophen-2-yl)-(3-nitrophenyl)methyl]ethanamine is sourced from PubChem (CID 18334253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).