[1-(difluoromethyl)cyclopropyl]-(3-ethylsulfanylazepan-1-yl)methanone

C13H21F2NOS — CID 126817188

IUPAC[1-(difluoromethyl)cyclopropyl]-(3-ethylsulfanylazepan-1-yl)methanone
SMILESCCSC1CCCCN(C(=O)C2(C(F)F)CC2)C1
InChIInChI=1S/C13H21F2NOS/c1-2-18-10-5-3-4-8-16(9-10)12(17)13(6-7-13)11(14)15/h10-11H,2-9H2,1H3
InChIKeyPDUDWBBLSZHZDP-UHFFFAOYSA-N
MW277.38 g/mol
LogP3.17
Rot. Bonds4

About [1-(difluoromethyl)cyclopropyl]-(3-ethylsulfanylazepan-1-yl)methanone

[1-(difluoromethyl)cyclopropyl]-(3-ethylsulfanylazepan-1-yl)methanone (PubChem CID 126817188) has the molecular formula C13H21F2NOS and a molecular weight of 277.38 g/mol. Its IUPAC name is [1-(difluoromethyl)cyclopropyl]-(3-ethylsulfanylazepan-1-yl)methanone.

Molecular Properties

Compound Name[1-(difluoromethyl)cyclopropyl]-(3-ethylsulfanylazepan-1-yl)methanone
PubChem CID126817188
Molecular FormulaC13H21F2NOS
Molecular Weight277.38 g/mol
Exact Mass277.13
IUPAC Name[1-(difluoromethyl)cyclopropyl]-(3-ethylsulfanylazepan-1-yl)methanone
SMILESCCSC1CCCCN(C(=O)C2(C(F)F)CC2)C1
InChIInChI=1S/C13H21F2NOS/c1-2-18-10-5-3-4-8-16(9-10)12(17)13(6-7-13)11(14)15/h10-11H,2-9H2,1H3
InChIKeyPDUDWBBLSZHZDP-UHFFFAOYSA-N
XLogP3.17
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.38
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-1-(3-ethylsulfanylazepan-1-yl)propan-1-one
CID 119323587
1-(3-ethylsulfanylazepan-1-yl)prop-2-en-1-one
CID 136538507
2-amino-1-(3-ethylsulfanylazepan-1-yl)pentan-1-one;hydrochloride
CID 119323608
1-(3-ethylsulfanylazepan-1-yl)-3,4,4-trimethylpentan-1-one
CID 86938379
2-amino-1-(3-ethylsulfanylazepan-1-yl)-3-methoxypropan-1-one;hydrochloride
CID 120989656
[(3R)-3-ethylsulfanylazepan-1-yl]-[(1R,3S)-3-methylcyclohexyl]methanone
CID 99810866
(3-ethylsulfanylazepan-1-yl)-piperidin-3-ylmethanone
CID 119323611
1-(3-ethylsulfanylazepan-1-yl)butan-2-ol
CID 111117965
5-(3-ethylsulfanylazepane-1-carbonyl)thiophene-2-carboxylic acid
CID 119184955
(2S)-2-amino-1-(3-ethylsulfanylazepan-1-yl)-3-phenylpropan-1-one;hydrochloride
CID 119323592
(3-ethylsulfanylazepan-1-yl)-(3-methyl-1,2-oxazol-4-yl)methanone
CID 126839952
(3-ethylsulfanylazepan-1-yl)-[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]methanone
CID 126836009

Frequently Asked Questions

What is the IUPAC name of [1-(difluoromethyl)cyclopropyl]-(3-ethylsulfanylazepan-1-yl)methanone?
The IUPAC name of [1-(difluoromethyl)cyclopropyl]-(3-ethylsulfanylazepan-1-yl)methanone (CID 126817188) is [1-(difluoromethyl)cyclopropyl]-(3-ethylsulfanylazepan-1-yl)methanone.
What is the SMILES notation for [1-(difluoromethyl)cyclopropyl]-(3-ethylsulfanylazepan-1-yl)methanone?
The canonical SMILES for [1-(difluoromethyl)cyclopropyl]-(3-ethylsulfanylazepan-1-yl)methanone is CCSC1CCCCN(C(=O)C2(C(F)F)CC2)C1.
What is the InChIKey of [1-(difluoromethyl)cyclopropyl]-(3-ethylsulfanylazepan-1-yl)methanone?
The InChIKey is PDUDWBBLSZHZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2NOS/c1-2-18-10-5-3-4-8-16(9-10)12(17)13(6-7-13)11(14)15/h10-11H,2-9H2,1H3.
What are the key properties of [1-(difluoromethyl)cyclopropyl]-(3-ethylsulfanylazepan-1-yl)methanone?
[1-(difluoromethyl)cyclopropyl]-(3-ethylsulfanylazepan-1-yl)methanone has a molecular weight of 277.38 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(difluoromethyl)cyclopropyl]-(3-ethylsulfanylazepan-1-yl)methanone is sourced from PubChem (CID 126817188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).