N-[(5-fluoro-2-methylphenyl)methyl]-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanamine

C18H17F4N3S — CID 58329667

IUPACN-[(5-fluoro-2-methylphenyl)methyl]-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanamine
SMILESCc1ccc(F)cc1CNCc1ccc(-c2cc(C(F)(F)F)n(C)n2)s1
InChIInChI=1S/C18H17F4N3S/c1-11-3-4-13(19)7-12(11)9-23-10-14-5-6-16(26-14)15-8-17(18(20,21)22)25(2)24-15/h3-8,23H,9-10H2,1-2H3
InChIKeyFQYOELACPSESBM-UHFFFAOYSA-N
MW383.41 g/mol
LogP4.90
Rot. Bonds5

About N-[(5-fluoro-2-methylphenyl)methyl]-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanamine

N-[(5-fluoro-2-methylphenyl)methyl]-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanamine (PubChem CID 58329667) has the molecular formula C18H17F4N3S and a molecular weight of 383.41 g/mol. Its IUPAC name is N-[(5-fluoro-2-methylphenyl)methyl]-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanamine.

Molecular Properties

Compound NameN-[(5-fluoro-2-methylphenyl)methyl]-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanamine
PubChem CID58329667
Molecular FormulaC18H17F4N3S
Molecular Weight383.41 g/mol
Exact Mass383.11
IUPAC NameN-[(5-fluoro-2-methylphenyl)methyl]-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanamine
SMILESCc1ccc(F)cc1CNCc1ccc(-c2cc(C(F)(F)F)n(C)n2)s1
InChIInChI=1S/C18H17F4N3S/c1-11-3-4-13(19)7-12(11)9-23-10-14-5-6-16(26-14)15-8-17(18(20,21)22)25(2)24-15/h3-8,23H,9-10H2,1-2H3
InChIKeyFQYOELACPSESBM-UHFFFAOYSA-N
XLogP4.90
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2-methylphenyl)methyl]-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanamine?
The IUPAC name of N-[(5-fluoro-2-methylphenyl)methyl]-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanamine (CID 58329667) is N-[(5-fluoro-2-methylphenyl)methyl]-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanamine.
What is the SMILES notation for N-[(5-fluoro-2-methylphenyl)methyl]-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanamine?
The canonical SMILES for N-[(5-fluoro-2-methylphenyl)methyl]-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanamine is Cc1ccc(F)cc1CNCc1ccc(-c2cc(C(F)(F)F)n(C)n2)s1.
What is the InChIKey of N-[(5-fluoro-2-methylphenyl)methyl]-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanamine?
The InChIKey is FQYOELACPSESBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4N3S/c1-11-3-4-13(19)7-12(11)9-23-10-14-5-6-16(26-14)15-8-17(18(20,21)22)25(2)24-15/h3-8,23H,9-10H2,1-2H3.
What are the key properties of N-[(5-fluoro-2-methylphenyl)methyl]-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanamine?
N-[(5-fluoro-2-methylphenyl)methyl]-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanamine has a molecular weight of 383.41 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2-methylphenyl)methyl]-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanamine is sourced from PubChem (CID 58329667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).