2-[3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-fluorophenyl]ethanamine

C15H23FN2S — CID 107459844

IUPAC2-[3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-fluorophenyl]ethanamine
SMILESCC1(C)CCN(c2cc(F)cc(CCN)c2)CCS1
InChIInChI=1S/C15H23FN2S/c1-15(2)4-6-18(7-8-19-15)14-10-12(3-5-17)9-13(16)11-14/h9-11H,3-8,17H2,1-2H3
InChIKeyOPHJVUCCVUYCIO-UHFFFAOYSA-N
MW282.43 g/mol
LogP3.05
Rot. Bonds3

About 2-[3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-fluorophenyl]ethanamine

2-[3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-fluorophenyl]ethanamine (PubChem CID 107459844) has the molecular formula C15H23FN2S and a molecular weight of 282.43 g/mol. Its IUPAC name is 2-[3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-fluorophenyl]ethanamine.

Molecular Properties

Compound Name2-[3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-fluorophenyl]ethanamine
PubChem CID107459844
Molecular FormulaC15H23FN2S
Molecular Weight282.43 g/mol
Exact Mass282.16
IUPAC Name2-[3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-fluorophenyl]ethanamine
SMILESCC1(C)CCN(c2cc(F)cc(CCN)c2)CCS1
InChIInChI=1S/C15H23FN2S/c1-15(2)4-6-18(7-8-19-15)14-10-12(3-5-17)9-13(16)11-14/h9-11H,3-8,17H2,1-2H3
InChIKeyOPHJVUCCVUYCIO-UHFFFAOYSA-N
XLogP3.05
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(4,4-dimethylazepan-1-yl)-5-fluorophenyl]ethanamine
CID 106532861
[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-fluorophenyl]methanamine
CID 107453127
[4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methanamine
CID 107453189
2-[3-(4-ethylpiperidin-1-yl)-5-fluorophenyl]ethanamine
CID 106532762
2-[6-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-pyridinyl]ethanamine
CID 107459835
4-[4-(chloromethyl)-2,6-difluorophenyl]-7,7-dimethyl-1,4-thiazepane
CID 107456779
2-[3-fluoro-5-[4-(trifluoromethyl)piperidin-1-yl]phenyl]ethanamine
CID 106532877
3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-methylaniline
CID 107453067
[3-(3,3-dimethylpyrrolidin-1-yl)-5-fluorophenyl]methanamine
CID 102814167
1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3,5-difluorophenyl]propan-2-amine
CID 107459832
3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-methoxyaniline
CID 107453075
2-[3-(2-ethylmorpholin-4-yl)-5-fluorophenyl]ethanamine
CID 106532256

Frequently Asked Questions

What is the IUPAC name of 2-[3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-fluorophenyl]ethanamine?
The IUPAC name of 2-[3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-fluorophenyl]ethanamine (CID 107459844) is 2-[3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-fluorophenyl]ethanamine.
What is the SMILES notation for 2-[3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-fluorophenyl]ethanamine?
The canonical SMILES for 2-[3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-fluorophenyl]ethanamine is CC1(C)CCN(c2cc(F)cc(CCN)c2)CCS1.
What is the InChIKey of 2-[3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-fluorophenyl]ethanamine?
The InChIKey is OPHJVUCCVUYCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2S/c1-15(2)4-6-18(7-8-19-15)14-10-12(3-5-17)9-13(16)11-14/h9-11H,3-8,17H2,1-2H3.
What are the key properties of 2-[3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-fluorophenyl]ethanamine?
2-[3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-fluorophenyl]ethanamine has a molecular weight of 282.43 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-fluorophenyl]ethanamine is sourced from PubChem (CID 107459844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).