5-(difluoromethyl)-N-[(5S)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]-1,3,4-oxadiazol-2-amine

C16H19F2N3O — CID 164640894

IUPAC5-(difluoromethyl)-N-[(5S)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]-1,3,4-oxadiazol-2-amine
SMILESCC1(C)CCc2ccccc2[C@@H](Nc2nnc(C(F)F)o2)C1
InChIInChI=1S/C16H19F2N3O/c1-16(2)8-7-10-5-3-4-6-11(10)12(9-16)19-15-21-20-14(22-15)13(17)18/h3-6,12-13H,7-9H2,1-2H3,(H,19,21)/t12-/m0/s1
InChIKeyZNWCMWUTXLDTCA-LBPRGKRZSA-N
MW307.34 g/mol
LogP4.52
Rot. Bonds3

About 5-(difluoromethyl)-N-[(5S)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]-1,3,4-oxadiazol-2-amine

5-(difluoromethyl)-N-[(5S)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]-1,3,4-oxadiazol-2-amine (PubChem CID 164640894) has the molecular formula C16H19F2N3O and a molecular weight of 307.34 g/mol. Its IUPAC name is 5-(difluoromethyl)-N-[(5S)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(difluoromethyl)-N-[(5S)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]-1,3,4-oxadiazol-2-amine
PubChem CID164640894
Molecular FormulaC16H19F2N3O
Molecular Weight307.34 g/mol
Exact Mass307.15
IUPAC Name5-(difluoromethyl)-N-[(5S)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]-1,3,4-oxadiazol-2-amine
SMILESCC1(C)CCc2ccccc2[C@@H](Nc2nnc(C(F)F)o2)C1
InChIInChI=1S/C16H19F2N3O/c1-16(2)8-7-10-5-3-4-6-11(10)12(9-16)19-15-21-20-14(22-15)13(17)18/h3-6,12-13H,7-9H2,1-2H3,(H,19,21)/t12-/m0/s1
InChIKeyZNWCMWUTXLDTCA-LBPRGKRZSA-N
XLogP4.52
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7,7-dimethyl-N-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine
CID 119051295
2-(difluoromethyl)-5-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,4-oxadiazole
CID 138045420
(5R)-7,7-dimethyl-N-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine
CID 124888088
2-(methylamino)-N-[2-methyl-1-[5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-1,3,4-oxadiazol-2-yl]propyl]propanamide
CID 59415536
4-[(7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl)carbamoyl]oxane-4-carboxylic acid
CID 154781207
2-[[[(5R)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]amino]methyl]pyrimidin-4-amine
CID 124735904
5-(ethylaminomethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3,4-oxadiazol-2-amine
CID 106960342
5-(difluoromethyl)-N-[1-(2,2-dimethylcyclopropyl)propyl]-1,3,4-oxadiazol-2-amine
CID 131962107
3-[(7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122013267
N,3,3-trimethyl-2,4-dihydro-1H-naphthalen-1-amine
CID 84618813
N-[(5R)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]-4-methylsulfonylbutanamide
CID 124734938
5-[[[(5S)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]amino]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide
CID 124884996

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-N-[(5S)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(difluoromethyl)-N-[(5S)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]-1,3,4-oxadiazol-2-amine (CID 164640894) is 5-(difluoromethyl)-N-[(5S)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(difluoromethyl)-N-[(5S)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(difluoromethyl)-N-[(5S)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]-1,3,4-oxadiazol-2-amine is CC1(C)CCc2ccccc2[C@@H](Nc2nnc(C(F)F)o2)C1.
What is the InChIKey of 5-(difluoromethyl)-N-[(5S)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]-1,3,4-oxadiazol-2-amine?
The InChIKey is ZNWCMWUTXLDTCA-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19F2N3O/c1-16(2)8-7-10-5-3-4-6-11(10)12(9-16)19-15-21-20-14(22-15)13(17)18/h3-6,12-13H,7-9H2,1-2H3,(H,19,21)/t12-/m0/s1.
What are the key properties of 5-(difluoromethyl)-N-[(5S)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]-1,3,4-oxadiazol-2-amine?
5-(difluoromethyl)-N-[(5S)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]-1,3,4-oxadiazol-2-amine has a molecular weight of 307.34 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-N-[(5S)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 164640894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).