4-(difluoromethyl)-1-(1,1-dioxothian-4-yl)azepan-4-amine

C12H22F2N2O2S — CID 115053350

IUPAC4-(difluoromethyl)-1-(1,1-dioxothian-4-yl)azepan-4-amine
SMILESNC1(C(F)F)CCCN(C2CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C12H22F2N2O2S/c13-11(14)12(15)4-1-6-16(7-5-12)10-2-8-19(17,18)9-3-10/h10-11H,1-9,15H2
InChIKeyOCQCCUBTHWTEOJ-UHFFFAOYSA-N
MW296.38 g/mol
LogP1.01
Rot. Bonds2

About 4-(difluoromethyl)-1-(1,1-dioxothian-4-yl)azepan-4-amine

4-(difluoromethyl)-1-(1,1-dioxothian-4-yl)azepan-4-amine (PubChem CID 115053350) has the molecular formula C12H22F2N2O2S and a molecular weight of 296.38 g/mol. Its IUPAC name is 4-(difluoromethyl)-1-(1,1-dioxothian-4-yl)azepan-4-amine.

Molecular Properties

Compound Name4-(difluoromethyl)-1-(1,1-dioxothian-4-yl)azepan-4-amine
PubChem CID115053350
Molecular FormulaC12H22F2N2O2S
Molecular Weight296.38 g/mol
Exact Mass296.14
IUPAC Name4-(difluoromethyl)-1-(1,1-dioxothian-4-yl)azepan-4-amine
SMILESNC1(C(F)F)CCCN(C2CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C12H22F2N2O2S/c13-11(14)12(15)4-1-6-16(7-5-12)10-2-8-19(17,18)9-3-10/h10-11H,1-9,15H2
InChIKeyOCQCCUBTHWTEOJ-UHFFFAOYSA-N
XLogP1.01
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.38
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(Difluoromethyl)-1-(thian-4-yl)azepan-4-amine
CID 115049257
1-(1,1-Dioxothian-4-yl)-4-(fluoromethyl)azepan-4-amine
CID 115051330
[1-(1,1-Dioxothian-4-yl)-4-fluoroazepan-4-yl]methanamine
CID 115051331
4-(Difluoromethyl)-1-(1,1-dioxothian-4-yl)piperidin-4-amine
CID 115051911
4-(Fluoromethyl)-1-(thian-4-yl)azepan-4-amine
CID 115055747
4-[[2-(Trifluoromethyl)-1,4-diazepan-1-yl]methyl]thiane 1,1-dioxide
CID 115101649
2-[[2-(Trifluoromethyl)-1,4-diazepan-1-yl]methyl]thiane 1,1-dioxide
CID 115101684
3-[[2-(Trifluoromethyl)-1,4-diazepan-1-yl]methyl]thiane 1,1-dioxide
CID 115101691
4-(6,10-Diazaspiro[4.6]undecan-10-yl)thiane 1,1-dioxide
CID 64943746
3-(6,10-Diazaspiro[4.6]undecan-10-yl)thiane 1,1-dioxide
CID 64949025
1-[2-(1,1-Dioxo-1,4-thiazepan-4-yl)ethyl]cyclohexan-1-amine
CID 105562037
[1-(1,1-Dioxothian-4-yl)azepan-4-yl]methanamine
CID 115048679

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-1-(1,1-dioxothian-4-yl)azepan-4-amine?
The IUPAC name of 4-(difluoromethyl)-1-(1,1-dioxothian-4-yl)azepan-4-amine (CID 115053350) is 4-(difluoromethyl)-1-(1,1-dioxothian-4-yl)azepan-4-amine.
What is the SMILES notation for 4-(difluoromethyl)-1-(1,1-dioxothian-4-yl)azepan-4-amine?
The canonical SMILES for 4-(difluoromethyl)-1-(1,1-dioxothian-4-yl)azepan-4-amine is NC1(C(F)F)CCCN(C2CCS(=O)(=O)CC2)CC1.
What is the InChIKey of 4-(difluoromethyl)-1-(1,1-dioxothian-4-yl)azepan-4-amine?
The InChIKey is OCQCCUBTHWTEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F2N2O2S/c13-11(14)12(15)4-1-6-16(7-5-12)10-2-8-19(17,18)9-3-10/h10-11H,1-9,15H2.
What are the key properties of 4-(difluoromethyl)-1-(1,1-dioxothian-4-yl)azepan-4-amine?
4-(difluoromethyl)-1-(1,1-dioxothian-4-yl)azepan-4-amine has a molecular weight of 296.38 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-1-(1,1-dioxothian-4-yl)azepan-4-amine is sourced from PubChem (CID 115053350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).