1-(4-fluoro-2-methylphenyl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine

C18H22FNS — CID 115852483

IUPAC1-(4-fluoro-2-methylphenyl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine
SMILESCNC(c1cc2c(s1)CCCCC2)c1ccc(F)cc1C
InChIInChI=1S/C18H22FNS/c1-12-10-14(19)8-9-15(12)18(20-2)17-11-13-6-4-3-5-7-16(13)21-17/h8-11,18,20H,3-7H2,1-2H3
InChIKeyWXWZWSISZISRLT-UHFFFAOYSA-N
MW303.45 g/mol
LogP4.77
Rot. Bonds3

About 1-(4-fluoro-2-methylphenyl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine

1-(4-fluoro-2-methylphenyl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine (PubChem CID 115852483) has the molecular formula C18H22FNS and a molecular weight of 303.45 g/mol. Its IUPAC name is 1-(4-fluoro-2-methylphenyl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine.

Molecular Properties

Compound Name1-(4-fluoro-2-methylphenyl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine
PubChem CID115852483
Molecular FormulaC18H22FNS
Molecular Weight303.45 g/mol
Exact Mass303.15
IUPAC Name1-(4-fluoro-2-methylphenyl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine
SMILESCNC(c1cc2c(s1)CCCCC2)c1ccc(F)cc1C
InChIInChI=1S/C18H22FNS/c1-12-10-14(19)8-9-15(12)18(20-2)17-11-13-6-4-3-5-7-16(13)21-17/h8-11,18,20H,3-7H2,1-2H3
InChIKeyWXWZWSISZISRLT-UHFFFAOYSA-N
XLogP4.77
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-fluoro-2-methylphenyl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine
CID 115851983
N-[5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-(4-fluoro-2-methylphenyl)methyl]ethanamine
CID 115852558
1-(5-bromo-2-fluorophenyl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine
CID 105011890
N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(2,4,6-trifluorophenyl)methanamine
CID 43483141
1-(2-methoxyphenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine
CID 115793274
1-(4-fluoro-2-methylphenyl)-N-methyl-1-(5-methylthiophen-2-yl)methanamine
CID 81276459
1-(5-bromo-2-fluorophenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-methylmethanamine
CID 105011696
1-(6-fluoro-1-benzothiophen-2-yl)-1-(4-fluoro-2-methylphenyl)-N-methylmethanamine
CID 115852529
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-methyl-1-[2-(trifluoromethyl)phenyl]methanamine
CID 115853789
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-(2-fluoro-4,6-dimethylphenyl)-N-methylmethanamine
CID 106883974
(2,3-difluoro-4-methylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol
CID 107516165
[4,5,6,7-tetrahydro-1-benzothiophen-2-yl-(2,4,5-trimethylphenyl)methyl]hydrazine
CID 105312827

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-methylphenyl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine?
The IUPAC name of 1-(4-fluoro-2-methylphenyl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine (CID 115852483) is 1-(4-fluoro-2-methylphenyl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine.
What is the SMILES notation for 1-(4-fluoro-2-methylphenyl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine?
The canonical SMILES for 1-(4-fluoro-2-methylphenyl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine is CNC(c1cc2c(s1)CCCCC2)c1ccc(F)cc1C.
What is the InChIKey of 1-(4-fluoro-2-methylphenyl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine?
The InChIKey is WXWZWSISZISRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNS/c1-12-10-14(19)8-9-15(12)18(20-2)17-11-13-6-4-3-5-7-16(13)21-17/h8-11,18,20H,3-7H2,1-2H3.
What are the key properties of 1-(4-fluoro-2-methylphenyl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine?
1-(4-fluoro-2-methylphenyl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine has a molecular weight of 303.45 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-methylphenyl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine is sourced from PubChem (CID 115852483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).