4-[(3,3-difluorocyclohexyl)methylsulfonyl]butan-2-amine

C11H21F2NO2S — CID 114225517

IUPAC4-[(3,3-difluorocyclohexyl)methylsulfonyl]butan-2-amine
SMILESCC(N)CCS(=O)(=O)CC1CCCC(F)(F)C1
InChIInChI=1S/C11H21F2NO2S/c1-9(14)4-6-17(15,16)8-10-3-2-5-11(12,13)7-10/h9-10H,2-8,14H2,1H3
InChIKeyBZWNPIYCRNFAJO-UHFFFAOYSA-N
MW269.36 g/mol
LogP1.96
Rot. Bonds5

About 4-[(3,3-difluorocyclohexyl)methylsulfonyl]butan-2-amine

4-[(3,3-difluorocyclohexyl)methylsulfonyl]butan-2-amine (PubChem CID 114225517) has the molecular formula C11H21F2NO2S and a molecular weight of 269.36 g/mol. Its IUPAC name is 4-[(3,3-difluorocyclohexyl)methylsulfonyl]butan-2-amine.

Molecular Properties

Compound Name4-[(3,3-difluorocyclohexyl)methylsulfonyl]butan-2-amine
PubChem CID114225517
Molecular FormulaC11H21F2NO2S
Molecular Weight269.36 g/mol
Exact Mass269.13
IUPAC Name4-[(3,3-difluorocyclohexyl)methylsulfonyl]butan-2-amine
SMILESCC(N)CCS(=O)(=O)CC1CCCC(F)(F)C1
InChIInChI=1S/C11H21F2NO2S/c1-9(14)4-6-17(15,16)8-10-3-2-5-11(12,13)7-10/h9-10H,2-8,14H2,1H3
InChIKeyBZWNPIYCRNFAJO-UHFFFAOYSA-N
XLogP1.96
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.36
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,1-dioxo-N-[2-(trifluoromethyl)cyclohexyl]thiane-4-sulfonamide
CID 51133233
3-[(4,4-difluorocyclohexyl)methylsulfonyl]-N-methylpropan-1-amine
CID 70652457
1-(3-fluoro-4-methylcyclohexyl)-N-propan-2-ylmethanesulfonamide
CID 163584577
1-(4-fluorocyclohexyl)-N-propan-2-ylmethanesulfonamide
CID 164015551
1-(2-fluoro-4-methylcyclohexyl)-N-propan-2-ylmethanesulfonamide
CID 164018635
N-propan-2-yl-1-[4-(trifluoromethyl)cyclohexyl]methanesulfonamide
CID 172528636
1,1-dioxo-N-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]thiane-4-sulfonamide
CID 52536545
1,1-dioxo-N-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]thiane-4-sulfonamide
CID 52536546
1,1-dioxo-N-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]thiane-4-sulfonamide
CID 52536547
1,1-dioxo-N-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]thiane-4-sulfonamide
CID 52536548
N-[3-(trifluoromethyl)cyclohexyl]propane-2-sulfonamide
CID 61355499
N-[3-(trifluoromethyl)cyclohexyl]ethanesulfonamide
CID 61355500

Frequently Asked Questions

What is the IUPAC name of 4-[(3,3-difluorocyclohexyl)methylsulfonyl]butan-2-amine?
The IUPAC name of 4-[(3,3-difluorocyclohexyl)methylsulfonyl]butan-2-amine (CID 114225517) is 4-[(3,3-difluorocyclohexyl)methylsulfonyl]butan-2-amine.
What is the SMILES notation for 4-[(3,3-difluorocyclohexyl)methylsulfonyl]butan-2-amine?
The canonical SMILES for 4-[(3,3-difluorocyclohexyl)methylsulfonyl]butan-2-amine is CC(N)CCS(=O)(=O)CC1CCCC(F)(F)C1.
What is the InChIKey of 4-[(3,3-difluorocyclohexyl)methylsulfonyl]butan-2-amine?
The InChIKey is BZWNPIYCRNFAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F2NO2S/c1-9(14)4-6-17(15,16)8-10-3-2-5-11(12,13)7-10/h9-10H,2-8,14H2,1H3.
What are the key properties of 4-[(3,3-difluorocyclohexyl)methylsulfonyl]butan-2-amine?
4-[(3,3-difluorocyclohexyl)methylsulfonyl]butan-2-amine has a molecular weight of 269.36 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,3-difluorocyclohexyl)methylsulfonyl]butan-2-amine is sourced from PubChem (CID 114225517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).