4-(tert-butylamino)-1-(3,3-difluorocyclohexyl)butan-2-one

C14H25F2NO — CID 114225545

IUPAC4-(tert-butylamino)-1-(3,3-difluorocyclohexyl)butan-2-one
SMILESCC(C)(C)NCCC(=O)CC1CCCC(F)(F)C1
InChIInChI=1S/C14H25F2NO/c1-13(2,3)17-8-6-12(18)9-11-5-4-7-14(15,16)10-11/h11,17H,4-10H2,1-3H3
InChIKeyLBMRNPSVCHWGKP-UHFFFAOYSA-N
MW261.36 g/mol
LogP3.55
Rot. Bonds5

About 4-(tert-butylamino)-1-(3,3-difluorocyclohexyl)butan-2-one

4-(tert-butylamino)-1-(3,3-difluorocyclohexyl)butan-2-one (PubChem CID 114225545) has the molecular formula C14H25F2NO and a molecular weight of 261.36 g/mol. Its IUPAC name is 4-(tert-butylamino)-1-(3,3-difluorocyclohexyl)butan-2-one.

Molecular Properties

Compound Name4-(tert-butylamino)-1-(3,3-difluorocyclohexyl)butan-2-one
PubChem CID114225545
Molecular FormulaC14H25F2NO
Molecular Weight261.36 g/mol
Exact Mass261.19
IUPAC Name4-(tert-butylamino)-1-(3,3-difluorocyclohexyl)butan-2-one
SMILESCC(C)(C)NCCC(=O)CC1CCCC(F)(F)C1
InChIInChI=1S/C14H25F2NO/c1-13(2,3)17-8-6-12(18)9-11-5-4-7-14(15,16)10-11/h11,17H,4-10H2,1-3H3
InChIKeyLBMRNPSVCHWGKP-UHFFFAOYSA-N
XLogP3.55
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(tert-butylamino)-1-(1-methylsulfonylpiperidin-3-yl)butan-2-one
CID 116557871
N-[(3,3-difluorocyclohexyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine
CID 114223863
N-tert-butyl-3-[(3,3-difluorocyclopentyl)methylamino]propanamide
CID 114223914
2-(3,3-difluorocyclohexyl)-1-(4-ethylcyclohexyl)ethanone
CID 114224600
2-[(3,3-difluorocyclohexyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 114223959
2-[(3,3-difluorocyclohexyl)methylamino]-N,N-diethylacetamide
CID 114223910
5-[(3,3-difluorocyclohexyl)methylamino]-4,4-dimethylpentan-1-ol
CID 114224006
1-cyclohexyl-3-(3,3-difluorocyclohexyl)-1-hydroxypropan-2-one
CID 114224662
N-[(3,3-difluorocyclohexyl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 114223711
N'-[(3,3-difluorocyclohexyl)methyl]-N,N'-diethylethane-1,2-diamine
CID 114224166
2-(3,3-difluorocyclohexyl)-1-(3-methyloxan-4-yl)ethanone
CID 114241894
1-(tert-butylamino)-5-methylhexan-3-one
CID 116557850

Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylamino)-1-(3,3-difluorocyclohexyl)butan-2-one?
The IUPAC name of 4-(tert-butylamino)-1-(3,3-difluorocyclohexyl)butan-2-one (CID 114225545) is 4-(tert-butylamino)-1-(3,3-difluorocyclohexyl)butan-2-one.
What is the SMILES notation for 4-(tert-butylamino)-1-(3,3-difluorocyclohexyl)butan-2-one?
The canonical SMILES for 4-(tert-butylamino)-1-(3,3-difluorocyclohexyl)butan-2-one is CC(C)(C)NCCC(=O)CC1CCCC(F)(F)C1.
What is the InChIKey of 4-(tert-butylamino)-1-(3,3-difluorocyclohexyl)butan-2-one?
The InChIKey is LBMRNPSVCHWGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F2NO/c1-13(2,3)17-8-6-12(18)9-11-5-4-7-14(15,16)10-11/h11,17H,4-10H2,1-3H3.
What are the key properties of 4-(tert-butylamino)-1-(3,3-difluorocyclohexyl)butan-2-one?
4-(tert-butylamino)-1-(3,3-difluorocyclohexyl)butan-2-one has a molecular weight of 261.36 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylamino)-1-(3,3-difluorocyclohexyl)butan-2-one is sourced from PubChem (CID 114225545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).