(1S,3R)-5-(difluoromethoxy)-N-propan-2-yladamantan-2-amine

C14H23F2NO — CID 130334650

IUPAC(1S,3R)-5-(difluoromethoxy)-N-propan-2-yladamantan-2-amine
SMILESCC(C)NC1[C@@H]2CC3C[C@H]1CC(OC(F)F)(C3)C2
InChIInChI=1S/C14H23F2NO/c1-8(2)17-12-10-3-9-4-11(12)7-14(5-9,6-10)18-13(15)16/h8-13,17H,3-7H2,1-2H3/t9?,10-,11+,12?,14?
InChIKeyHDPSZCSKMMJCCH-HZMAFQPASA-N
MW259.34 g/mol
LogP3.17
Rot. Bonds4

About (1S,3R)-5-(difluoromethoxy)-N-propan-2-yladamantan-2-amine

(1S,3R)-5-(difluoromethoxy)-N-propan-2-yladamantan-2-amine (PubChem CID 130334650) has the molecular formula C14H23F2NO and a molecular weight of 259.34 g/mol. Its IUPAC name is (1S,3R)-5-(difluoromethoxy)-N-propan-2-yladamantan-2-amine.

Molecular Properties

Compound Name(1S,3R)-5-(difluoromethoxy)-N-propan-2-yladamantan-2-amine
PubChem CID130334650
Molecular FormulaC14H23F2NO
Molecular Weight259.34 g/mol
Exact Mass259.17
IUPAC Name(1S,3R)-5-(difluoromethoxy)-N-propan-2-yladamantan-2-amine
SMILESCC(C)NC1[C@@H]2CC3C[C@H]1CC(OC(F)F)(C3)C2
InChIInChI=1S/C14H23F2NO/c1-8(2)17-12-10-3-9-4-11(12)7-14(5-9,6-10)18-13(15)16/h8-13,17H,3-7H2,1-2H3/t9?,10-,11+,12?,14?
InChIKeyHDPSZCSKMMJCCH-HZMAFQPASA-N
XLogP3.17
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.34
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-methylsulfonyl-N-propan-2-yladamantan-2-amine
CID 135290915
1-[(2R)-3-methylbutan-2-yl]oxyadamantane
CID 71229319
methyl 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[(1S,3S)-5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetate
CID 140530990
4-[4-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoic acid
CID 25007441
1-[6-cyclopentylsulfanyl-5-[[(1R,3R)-5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid
CID 140530971
methyl 2-[1-[6-cyclohexylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetate
CID 67231991
2-[(3S)-1-[5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]acetic acid
CID 59830734
(6R)-1-(1-iodoethoxy)tricyclo[4.3.1.13,8]undecane
CID 126641157
methyl 2-[(3S)-1-[6-cyclohexylsulfanyl-5-[[(1S,3S)-5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]piperidin-3-yl]acetate
CID 140531001
2-[(3S)-1-[3-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]acetic acid
CID 68566589
2,2-difluoroethyl 5-butoxyadamantane-2-carboxylate
CID 58225785
5-methoxyadamantan-2-amine
CID 59574132

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-5-(difluoromethoxy)-N-propan-2-yladamantan-2-amine?
The IUPAC name of (1S,3R)-5-(difluoromethoxy)-N-propan-2-yladamantan-2-amine (CID 130334650) is (1S,3R)-5-(difluoromethoxy)-N-propan-2-yladamantan-2-amine.
What is the SMILES notation for (1S,3R)-5-(difluoromethoxy)-N-propan-2-yladamantan-2-amine?
The canonical SMILES for (1S,3R)-5-(difluoromethoxy)-N-propan-2-yladamantan-2-amine is CC(C)NC1[C@@H]2CC3C[C@H]1CC(OC(F)F)(C3)C2.
What is the InChIKey of (1S,3R)-5-(difluoromethoxy)-N-propan-2-yladamantan-2-amine?
The InChIKey is HDPSZCSKMMJCCH-HZMAFQPASA-N. The full InChI is InChI=1S/C14H23F2NO/c1-8(2)17-12-10-3-9-4-11(12)7-14(5-9,6-10)18-13(15)16/h8-13,17H,3-7H2,1-2H3/t9?,10-,11+,12?,14?.
What are the key properties of (1S,3R)-5-(difluoromethoxy)-N-propan-2-yladamantan-2-amine?
(1S,3R)-5-(difluoromethoxy)-N-propan-2-yladamantan-2-amine has a molecular weight of 259.34 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-5-(difluoromethoxy)-N-propan-2-yladamantan-2-amine is sourced from PubChem (CID 130334650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).