4-(fluoromethyl)-1-(thian-4-yl)azepan-4-amine

C12H23FN2S — CID 115055747

IUPAC4-(fluoromethyl)-1-(thian-4-yl)azepan-4-amine
SMILESNC1(CF)CCCN(C2CCSCC2)CC1
InChIInChI=1S/C12H23FN2S/c13-10-12(14)4-1-6-15(7-5-12)11-2-8-16-9-3-11/h11H,1-10,14H2
InChIKeyYKWXGPSOYVVQNE-UHFFFAOYSA-N
MW246.39 g/mol
LogP2.03
Rot. Bonds2

About 4-(fluoromethyl)-1-(thian-4-yl)azepan-4-amine

4-(fluoromethyl)-1-(thian-4-yl)azepan-4-amine (PubChem CID 115055747) has the molecular formula C12H23FN2S and a molecular weight of 246.39 g/mol. Its IUPAC name is 4-(fluoromethyl)-1-(thian-4-yl)azepan-4-amine.

Molecular Properties

Compound Name4-(fluoromethyl)-1-(thian-4-yl)azepan-4-amine
PubChem CID115055747
Molecular FormulaC12H23FN2S
Molecular Weight246.39 g/mol
Exact Mass246.16
IUPAC Name4-(fluoromethyl)-1-(thian-4-yl)azepan-4-amine
SMILESNC1(CF)CCCN(C2CCSCC2)CC1
InChIInChI=1S/C12H23FN2S/c13-10-12(14)4-1-6-15(7-5-12)11-2-8-16-9-3-11/h11H,1-10,14H2
InChIKeyYKWXGPSOYVVQNE-UHFFFAOYSA-N
XLogP2.03
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.39
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(Fluoromethyl)-1-(thian-4-yl)piperidin-4-amine
CID 115039145
4-(Difluoromethyl)-1-(thian-4-yl)azepan-4-amine
CID 115049257
1-(1,1-Dioxothian-4-yl)-4-(fluoromethyl)azepan-4-amine
CID 115051330
4-(Difluoromethyl)-1-(1,1-dioxothian-4-yl)azepan-4-amine
CID 115053350
[4-Fluoro-1-(thian-4-yl)azepan-4-yl]methanamine
CID 115055716
1-[2-(1,4-Thiazepan-4-yl)ethyl]cyclopentan-1-amine
CID 64679534
1-[2-(1,4-Thiazepan-4-yl)ethyl]cyclohexan-1-amine
CID 64679688
[1-Methyl-4-(3-methylthiomorpholin-4-yl)azepan-4-yl]methanamine
CID 65075581
[4-(3-Methylthiomorpholin-4-yl)-1-propan-2-ylazepan-4-yl]methanamine
CID 65076181
[1-Ethyl-4-(3-methylthiomorpholin-4-yl)azepan-4-yl]methanamine
CID 65076182
[4-(3-Methylthiomorpholin-4-yl)-1-propylazepan-4-yl]methanamine
CID 65076230
3-[2-(4-Methylazepan-1-yl)ethyl]thiomorpholine
CID 66420942

Frequently Asked Questions

What is the IUPAC name of 4-(fluoromethyl)-1-(thian-4-yl)azepan-4-amine?
The IUPAC name of 4-(fluoromethyl)-1-(thian-4-yl)azepan-4-amine (CID 115055747) is 4-(fluoromethyl)-1-(thian-4-yl)azepan-4-amine.
What is the SMILES notation for 4-(fluoromethyl)-1-(thian-4-yl)azepan-4-amine?
The canonical SMILES for 4-(fluoromethyl)-1-(thian-4-yl)azepan-4-amine is NC1(CF)CCCN(C2CCSCC2)CC1.
What is the InChIKey of 4-(fluoromethyl)-1-(thian-4-yl)azepan-4-amine?
The InChIKey is YKWXGPSOYVVQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23FN2S/c13-10-12(14)4-1-6-15(7-5-12)11-2-8-16-9-3-11/h11H,1-10,14H2.
What are the key properties of 4-(fluoromethyl)-1-(thian-4-yl)azepan-4-amine?
4-(fluoromethyl)-1-(thian-4-yl)azepan-4-amine has a molecular weight of 246.39 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(fluoromethyl)-1-(thian-4-yl)azepan-4-amine is sourced from PubChem (CID 115055747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).