N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine

C20H16ClF3N2O2S — CID 70694776

IUPACN-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine
SMILESO=[N+]([O-])c1ccc(CN(Cc2ccc(Cl)cc2)Cc2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C20H16ClF3N2O2S/c21-17-7-3-15(4-8-17)12-25(13-18-9-10-19(29-18)26(27)28)11-14-1-5-16(6-2-14)20(22,23)24/h1-10H,11-13H2
InChIKeyKFYBRPOUANUUAV-UHFFFAOYSA-N
MW440.87 g/mol
LogP6.53
Rot. Bonds7

About N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine

N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine (PubChem CID 70694776) has the molecular formula C20H16ClF3N2O2S and a molecular weight of 440.87 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine
PubChem CID70694776
Molecular FormulaC20H16ClF3N2O2S
Molecular Weight440.87 g/mol
Exact Mass440.06
IUPAC NameN-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine
SMILESO=[N+]([O-])c1ccc(CN(Cc2ccc(Cl)cc2)Cc2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C20H16ClF3N2O2S/c21-17-7-3-15(4-8-17)12-25(13-18-9-10-19(29-18)26(27)28)11-14-1-5-16(6-2-14)20(22,23)24/h1-10H,11-13H2
InChIKeyKFYBRPOUANUUAV-UHFFFAOYSA-N
XLogP6.53
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.87
LogP ≤ 56.53
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine (CID 70694776) is N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine is O=[N+]([O-])c1ccc(CN(Cc2ccc(Cl)cc2)Cc2ccc(C(F)(F)F)cc2)s1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine?
The InChIKey is KFYBRPOUANUUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N2O2S/c21-17-7-3-15(4-8-17)12-25(13-18-9-10-19(29-18)26(27)28)11-14-1-5-16(6-2-14)20(22,23)24/h1-10H,11-13H2.
What are the key properties of N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine?
N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine has a molecular weight of 440.87 g/mol, XLogP of 6.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 70694776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).