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

C12H22F2N2S — CID 115049257

IUPAC4-(difluoromethyl)-1-(thian-4-yl)azepan-4-amine
SMILESNC1(C(F)F)CCCN(C2CCSCC2)CC1
InChIInChI=1S/C12H22F2N2S/c13-11(14)12(15)4-1-6-16(7-5-12)10-2-8-17-9-3-10/h10-11H,1-9,15H2
InChIKeyKPNNKCZDUDCEMH-UHFFFAOYSA-N
MW264.38 g/mol
LogP2.33
Rot. Bonds2

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

4-(difluoromethyl)-1-(thian-4-yl)azepan-4-amine (PubChem CID 115049257) has the molecular formula C12H22F2N2S and a molecular weight of 264.38 g/mol. Its IUPAC name is 4-(difluoromethyl)-1-(thian-4-yl)azepan-4-amine.

Molecular Properties

Compound Name4-(difluoromethyl)-1-(thian-4-yl)azepan-4-amine
PubChem CID115049257
Molecular FormulaC12H22F2N2S
Molecular Weight264.38 g/mol
Exact Mass264.15
IUPAC Name4-(difluoromethyl)-1-(thian-4-yl)azepan-4-amine
SMILESNC1(C(F)F)CCCN(C2CCSCC2)CC1
InChIInChI=1S/C12H22F2N2S/c13-11(14)12(15)4-1-6-16(7-5-12)10-2-8-17-9-3-10/h10-11H,1-9,15H2
InChIKeyKPNNKCZDUDCEMH-UHFFFAOYSA-N
XLogP2.33
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.38
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(Difluoromethyl)-1-(thian-4-yl)piperidin-4-amine
CID 115046721
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
4-(Fluoromethyl)-1-(thian-4-yl)azepan-4-amine
CID 115055747
1-(Thian-3-ylmethyl)-2-(trifluoromethyl)-1,4-diazepane
CID 115101692
[1-(Thian-4-yl)azepan-4-yl]methanamine
CID 115036907

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-1-(thian-4-yl)azepan-4-amine?
The IUPAC name of 4-(difluoromethyl)-1-(thian-4-yl)azepan-4-amine (CID 115049257) is 4-(difluoromethyl)-1-(thian-4-yl)azepan-4-amine.
What is the SMILES notation for 4-(difluoromethyl)-1-(thian-4-yl)azepan-4-amine?
The canonical SMILES for 4-(difluoromethyl)-1-(thian-4-yl)azepan-4-amine is NC1(C(F)F)CCCN(C2CCSCC2)CC1.
What is the InChIKey of 4-(difluoromethyl)-1-(thian-4-yl)azepan-4-amine?
The InChIKey is KPNNKCZDUDCEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F2N2S/c13-11(14)12(15)4-1-6-16(7-5-12)10-2-8-17-9-3-10/h10-11H,1-9,15H2.
What are the key properties of 4-(difluoromethyl)-1-(thian-4-yl)azepan-4-amine?
4-(difluoromethyl)-1-(thian-4-yl)azepan-4-amine has a molecular weight of 264.38 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-1-(thian-4-yl)azepan-4-amine is sourced from PubChem (CID 115049257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).