1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-fluorophenyl]propan-2-amine

C16H25FN2S — CID 107459857

IUPAC1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-fluorophenyl]propan-2-amine
SMILESCC(N)Cc1cc(F)ccc1N1CCSC(C)(C)CC1
InChIInChI=1S/C16H25FN2S/c1-12(18)10-13-11-14(17)4-5-15(13)19-7-6-16(2,3)20-9-8-19/h4-5,11-12H,6-10,18H2,1-3H3
InChIKeyJXWUXZGZTSTJDA-UHFFFAOYSA-N
MW296.46 g/mol
LogP3.44
Rot. Bonds3

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

1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-fluorophenyl]propan-2-amine (PubChem CID 107459857) has the molecular formula C16H25FN2S and a molecular weight of 296.46 g/mol. Its IUPAC name is 1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-fluorophenyl]propan-2-amine.

Molecular Properties

Compound Name1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-fluorophenyl]propan-2-amine
PubChem CID107459857
Molecular FormulaC16H25FN2S
Molecular Weight296.46 g/mol
Exact Mass296.17
IUPAC Name1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-fluorophenyl]propan-2-amine
SMILESCC(N)Cc1cc(F)ccc1N1CCSC(C)(C)CC1
InChIInChI=1S/C16H25FN2S/c1-12(18)10-13-11-14(17)4-5-15(13)19-7-6-16(2,3)20-9-8-19/h4-5,11-12H,6-10,18H2,1-3H3
InChIKeyJXWUXZGZTSTJDA-UHFFFAOYSA-N
XLogP3.44
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(bromomethyl)-4-fluorophenyl]-7,7-dimethyl-1,4-thiazepane
CID 107456786
1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-methylphenyl]propan-2-amine
CID 107459824
1-[2-(4-cyclopropylpiperazin-1-yl)-5-fluorophenyl]propan-2-amine
CID 63815512
1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3,5-difluorophenyl]propan-2-amine
CID 107459832
1-[3-chloro-4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]ethanamine
CID 107455865
1-[2-(4-ethoxypiperidin-1-yl)-5-fluorophenyl]propan-2-amine
CID 63794163
1-[2-[4-[(dimethylamino)methyl]piperidin-1-yl]-5-fluorophenyl]propan-2-amine
CID 63815975
(1S)-1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluorophenyl]ethanol
CID 107456630
1-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-fluorophenyl]propan-2-amine
CID 115562562
N-[[5-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methyl]propan-2-amine
CID 107457004
2-[2-(4,4-dimethylpiperidin-1-yl)-5-fluorophenyl]ethanamine
CID 63784618
1-[5-fluoro-2-(3-methoxypiperidin-1-yl)phenyl]propan-2-amine
CID 102968817

Frequently Asked Questions

What is the IUPAC name of 1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-fluorophenyl]propan-2-amine?
The IUPAC name of 1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-fluorophenyl]propan-2-amine (CID 107459857) is 1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-fluorophenyl]propan-2-amine.
What is the SMILES notation for 1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-fluorophenyl]propan-2-amine?
The canonical SMILES for 1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-fluorophenyl]propan-2-amine is CC(N)Cc1cc(F)ccc1N1CCSC(C)(C)CC1.
What is the InChIKey of 1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-fluorophenyl]propan-2-amine?
The InChIKey is JXWUXZGZTSTJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2S/c1-12(18)10-13-11-14(17)4-5-15(13)19-7-6-16(2,3)20-9-8-19/h4-5,11-12H,6-10,18H2,1-3H3.
What are the key properties of 1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-fluorophenyl]propan-2-amine?
1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-fluorophenyl]propan-2-amine has a molecular weight of 296.46 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-fluorophenyl]propan-2-amine is sourced from PubChem (CID 107459857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).