(2S)-2-amino-4,4-difluoro-1-(2-propan-2-yloxycyclohexyl)pentan-3-one

C14H25F2NO2 — CID 154415706

IUPAC(2S)-2-amino-4,4-difluoro-1-(2-propan-2-yloxycyclohexyl)pentan-3-one
SMILESCC(C)OC1CCCCC1C[C@H](N)C(=O)C(C)(F)F
InChIInChI=1S/C14H25F2NO2/c1-9(2)19-12-7-5-4-6-10(12)8-11(17)13(18)14(3,15)16/h9-12H,4-8,17H2,1-3H3/t10?,11-,12?/m0/s1
InChIKeyBWVHAFRSSXSXCR-CXQJBGSLSA-N
MW277.35 g/mol
LogP2.91
Rot. Bonds6

About (2S)-2-amino-4,4-difluoro-1-(2-propan-2-yloxycyclohexyl)pentan-3-one

(2S)-2-amino-4,4-difluoro-1-(2-propan-2-yloxycyclohexyl)pentan-3-one (PubChem CID 154415706) has the molecular formula C14H25F2NO2 and a molecular weight of 277.35 g/mol. Its IUPAC name is (2S)-2-amino-4,4-difluoro-1-(2-propan-2-yloxycyclohexyl)pentan-3-one.

Molecular Properties

Compound Name(2S)-2-amino-4,4-difluoro-1-(2-propan-2-yloxycyclohexyl)pentan-3-one
PubChem CID154415706
Molecular FormulaC14H25F2NO2
Molecular Weight277.35 g/mol
Exact Mass277.19
IUPAC Name(2S)-2-amino-4,4-difluoro-1-(2-propan-2-yloxycyclohexyl)pentan-3-one
SMILESCC(C)OC1CCCCC1C[C@H](N)C(=O)C(C)(F)F
InChIInChI=1S/C14H25F2NO2/c1-9(2)19-12-7-5-4-6-10(12)8-11(17)13(18)14(3,15)16/h9-12H,4-8,17H2,1-3H3/t10?,11-,12?/m0/s1
InChIKeyBWVHAFRSSXSXCR-CXQJBGSLSA-N
XLogP2.91
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[(2S)-2-amino-4,4-difluoro-3-oxopentyl]cyclohexyl]-4-methylpentanamide
CID 154445479
(2R)-2-amino-1-cyclohexyl-4,4-dimethylpentan-3-one
CID 121368311
2-[2-(aminomethyl)cyclohexyl]oxypropanoic acid
CID 106940224
4-amino-5-cyclohexyl-2,2-difluoro-3-oxopentanoic acid
CID 19840695
ethyl 2-(2-ethylcyclohexyl)oxy-2-fluoroacetate
CID 79356654
2-[2-(aminomethyl)cyclohexyl]oxybutanoic acid
CID 106940249
(2-ethylcyclohexyl) 2-aminopropanoate
CID 61277036
tert-butyl 2-amino-3-cyclohexylpropanoate
CID 20814860
cis-(1R,2S)-2-propan-2-yloxycyclopentan-1-amine
CID 94519427
(2-ethylcyclohexyl) 2-amino-3-methylbutanoate
CID 61277440
1-[2-(2-methylbutyl)cyclohexyl]oxyethyl prop-2-enoate
CID 89277087
(8-propan-2-yloxycyclooct-2-en-1-yl) carbamate
CID 163799221

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4,4-difluoro-1-(2-propan-2-yloxycyclohexyl)pentan-3-one?
The IUPAC name of (2S)-2-amino-4,4-difluoro-1-(2-propan-2-yloxycyclohexyl)pentan-3-one (CID 154415706) is (2S)-2-amino-4,4-difluoro-1-(2-propan-2-yloxycyclohexyl)pentan-3-one.
What is the SMILES notation for (2S)-2-amino-4,4-difluoro-1-(2-propan-2-yloxycyclohexyl)pentan-3-one?
The canonical SMILES for (2S)-2-amino-4,4-difluoro-1-(2-propan-2-yloxycyclohexyl)pentan-3-one is CC(C)OC1CCCCC1C[C@H](N)C(=O)C(C)(F)F.
What is the InChIKey of (2S)-2-amino-4,4-difluoro-1-(2-propan-2-yloxycyclohexyl)pentan-3-one?
The InChIKey is BWVHAFRSSXSXCR-CXQJBGSLSA-N. The full InChI is InChI=1S/C14H25F2NO2/c1-9(2)19-12-7-5-4-6-10(12)8-11(17)13(18)14(3,15)16/h9-12H,4-8,17H2,1-3H3/t10?,11-,12?/m0/s1.
What are the key properties of (2S)-2-amino-4,4-difluoro-1-(2-propan-2-yloxycyclohexyl)pentan-3-one?
(2S)-2-amino-4,4-difluoro-1-(2-propan-2-yloxycyclohexyl)pentan-3-one has a molecular weight of 277.35 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4,4-difluoro-1-(2-propan-2-yloxycyclohexyl)pentan-3-one is sourced from PubChem (CID 154415706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).