2-(2-chloro-5-fluorophenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanamine

C17H19ClFNS — CID 102622658

IUPAC2-(2-chloro-5-fluorophenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanamine
SMILESNC(Cc1cc(F)ccc1Cl)c1cc2c(s1)CCCCC2
InChIInChI=1S/C17H19ClFNS/c18-14-7-6-13(19)8-12(14)9-15(20)17-10-11-4-2-1-3-5-16(11)21-17/h6-8,10,15H,1-5,9,20H2
InChIKeyHKIQOMBBVUQNCE-UHFFFAOYSA-N
MW323.86 g/mol
LogP5.05
Rot. Bonds3

About 2-(2-chloro-5-fluorophenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanamine

2-(2-chloro-5-fluorophenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanamine (PubChem CID 102622658) has the molecular formula C17H19ClFNS and a molecular weight of 323.86 g/mol. Its IUPAC name is 2-(2-chloro-5-fluorophenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanamine.

Molecular Properties

Compound Name2-(2-chloro-5-fluorophenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanamine
PubChem CID102622658
Molecular FormulaC17H19ClFNS
Molecular Weight323.86 g/mol
Exact Mass323.09
IUPAC Name2-(2-chloro-5-fluorophenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanamine
SMILESNC(Cc1cc(F)ccc1Cl)c1cc2c(s1)CCCCC2
InChIInChI=1S/C17H19ClFNS/c18-14-7-6-13(19)8-12(14)9-15(20)17-10-11-4-2-1-3-5-16(11)21-17/h6-8,10,15H,1-5,9,20H2
InChIKeyHKIQOMBBVUQNCE-UHFFFAOYSA-N
XLogP5.05
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.86
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-chloro-5-fluorophenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethanol
CID 102623142
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-fluoro-2-methylphenyl)ethanamine
CID 105050976
2-(3,4-dichlorophenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanamine
CID 63528654
2-(2-chloro-3-fluorophenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethanamine
CID 105032353
2-(2-chloro-4-methylphenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethanamine
CID 106866863
2-(4-chlorophenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethanamine
CID 61079815
2-(2,5-dimethylphenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanamine
CID 63527279
2-phenyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
CID 61078811
2-(3,4-dimethylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
CID 63527268
2-(3-bromothiophen-2-yl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanamine
CID 115849224
2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene
CID 63531101
2-(5-bromothiophen-2-yl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethanamine
CID 115840894

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-fluorophenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanamine?
The IUPAC name of 2-(2-chloro-5-fluorophenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanamine (CID 102622658) is 2-(2-chloro-5-fluorophenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanamine.
What is the SMILES notation for 2-(2-chloro-5-fluorophenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanamine?
The canonical SMILES for 2-(2-chloro-5-fluorophenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanamine is NC(Cc1cc(F)ccc1Cl)c1cc2c(s1)CCCCC2.
What is the InChIKey of 2-(2-chloro-5-fluorophenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanamine?
The InChIKey is HKIQOMBBVUQNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFNS/c18-14-7-6-13(19)8-12(14)9-15(20)17-10-11-4-2-1-3-5-16(11)21-17/h6-8,10,15H,1-5,9,20H2.
What are the key properties of 2-(2-chloro-5-fluorophenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanamine?
2-(2-chloro-5-fluorophenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanamine has a molecular weight of 323.86 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-fluorophenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanamine is sourced from PubChem (CID 102622658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).