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

C12H23FN2O2S — CID 115051330

IUPAC1-(1,1-dioxothian-4-yl)-4-(fluoromethyl)azepan-4-amine
SMILESNC1(CF)CCCN(C2CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C12H23FN2O2S/c13-10-12(14)4-1-6-15(7-5-12)11-2-8-18(16,17)9-3-11/h11H,1-10,14H2
InChIKeyINRFCMDMVSFELA-UHFFFAOYSA-N
MW278.39 g/mol
LogP0.72
Rot. Bonds2

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

1-(1,1-dioxothian-4-yl)-4-(fluoromethyl)azepan-4-amine (PubChem CID 115051330) has the molecular formula C12H23FN2O2S and a molecular weight of 278.39 g/mol. Its IUPAC name is 1-(1,1-dioxothian-4-yl)-4-(fluoromethyl)azepan-4-amine.

Molecular Properties

Compound Name1-(1,1-dioxothian-4-yl)-4-(fluoromethyl)azepan-4-amine
PubChem CID115051330
Molecular FormulaC12H23FN2O2S
Molecular Weight278.39 g/mol
Exact Mass278.15
IUPAC Name1-(1,1-dioxothian-4-yl)-4-(fluoromethyl)azepan-4-amine
SMILESNC1(CF)CCCN(C2CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C12H23FN2O2S/c13-10-12(14)4-1-6-15(7-5-12)11-2-8-18(16,17)9-3-11/h11H,1-10,14H2
InChIKeyINRFCMDMVSFELA-UHFFFAOYSA-N
XLogP0.72
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-fluoroazepan-4-yl)methyl]-1,1-dioxothiolan-3-amine
CID 105515162
1-(1,1-Dioxothian-4-yl)-4-(fluoromethyl)piperidin-4-amine
CID 115049254
4-(Difluoromethyl)-1-(thian-4-yl)azepan-4-amine
CID 115049257
[1-(1,1-Dioxothian-4-yl)-4-fluoroazepan-4-yl]methanamine
CID 115051331
4-(Difluoromethyl)-1-(1,1-dioxothian-4-yl)azepan-4-amine
CID 115053350
4-(Fluoromethyl)-1-(thian-4-yl)azepan-4-amine
CID 115055747
[4-(Azepan-1-yl)-1,1-dioxothian-4-yl]methanamine
CID 54982901
[3-(Azepan-1-yl)-1,1-dioxothian-3-yl]methanamine
CID 63922847
4-(7,11-Diazaspiro[5.6]dodecan-11-yl)thiane 1,1-dioxide
CID 64943157
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
3-(7,11-Diazaspiro[5.6]dodecan-11-yl)thiane 1,1-dioxide
CID 64951593

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-4-yl)-4-(fluoromethyl)azepan-4-amine?
The IUPAC name of 1-(1,1-dioxothian-4-yl)-4-(fluoromethyl)azepan-4-amine (CID 115051330) is 1-(1,1-dioxothian-4-yl)-4-(fluoromethyl)azepan-4-amine.
What is the SMILES notation for 1-(1,1-dioxothian-4-yl)-4-(fluoromethyl)azepan-4-amine?
The canonical SMILES for 1-(1,1-dioxothian-4-yl)-4-(fluoromethyl)azepan-4-amine is NC1(CF)CCCN(C2CCS(=O)(=O)CC2)CC1.
What is the InChIKey of 1-(1,1-dioxothian-4-yl)-4-(fluoromethyl)azepan-4-amine?
The InChIKey is INRFCMDMVSFELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23FN2O2S/c13-10-12(14)4-1-6-15(7-5-12)11-2-8-18(16,17)9-3-11/h11H,1-10,14H2.
What are the key properties of 1-(1,1-dioxothian-4-yl)-4-(fluoromethyl)azepan-4-amine?
1-(1,1-dioxothian-4-yl)-4-(fluoromethyl)azepan-4-amine has a molecular weight of 278.39 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothian-4-yl)-4-(fluoromethyl)azepan-4-amine is sourced from PubChem (CID 115051330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).