N-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3,5,6-tetrafluorobenzamide

C17H11F4NO — CID 98556741

IUPACN-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3,5,6-tetrafluorobenzamide
SMILESO=C(N[C@@H]1[C@@H]2Cc3ccccc3[C@H]21)c1c(F)c(F)cc(F)c1F
InChIInChI=1S/C17H11F4NO/c18-10-6-11(19)15(21)13(14(10)20)17(23)22-16-9-5-7-3-1-2-4-8(7)12(9)16/h1-4,6,9,12,16H,5H2,(H,22,23)/t9-,12-,16-/m1/s1
InChIKeyDOOASQRWQMIIOF-VYROHLMNSA-N
MW321.27 g/mol
LogP3.31
Rot. Bonds2

About N-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3,5,6-tetrafluorobenzamide

N-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3,5,6-tetrafluorobenzamide (PubChem CID 98556741) has the molecular formula C17H11F4NO and a molecular weight of 321.27 g/mol. Its IUPAC name is N-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3,5,6-tetrafluorobenzamide.

Molecular Properties

Compound NameN-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3,5,6-tetrafluorobenzamide
PubChem CID98556741
Molecular FormulaC17H11F4NO
Molecular Weight321.27 g/mol
Exact Mass321.08
IUPAC NameN-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3,5,6-tetrafluorobenzamide
SMILESO=C(N[C@@H]1[C@@H]2Cc3ccccc3[C@H]21)c1c(F)c(F)cc(F)c1F
InChIInChI=1S/C17H11F4NO/c18-10-6-11(19)15(21)13(14(10)20)17(23)22-16-9-5-7-3-1-2-4-8(7)12(9)16/h1-4,6,9,12,16H,5H2,(H,22,23)/t9-,12-,16-/m1/s1
InChIKeyDOOASQRWQMIIOF-VYROHLMNSA-N
XLogP3.31
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.27
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze N-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3,5,6-tetrafluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,6-difluoro-3-hydroxybenzamide
CID 124846643
N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-2-(methylamino)acetamide
CID 119822552
N-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3-dihydroxybenzamide
CID 124625638
N-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-amino-2,4-dichlorobenzamide
CID 124744341
3-N,5-N-bis(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)pyridine-3,5-dicarboxamide
CID 154840149
N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-4-(methylamino)butanamide;hydrochloride
CID 119822539
N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-7-aminoheptanamide;hydrochloride
CID 119822531
4-[2-[[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]amino]-2-oxoethyl]benzoic acid
CID 129469957
N-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxamide
CID 154867397
2,6-difluoro-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide
CID 103816872
N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-2-amino-2-phenylpropanamide
CID 120594461
(1R,2S)-2-N-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-1-N-cyclopropylcyclohex-4-ene-1,2-dicarboxamide
CID 129359194

Frequently Asked Questions

What is the IUPAC name of N-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3,5,6-tetrafluorobenzamide?
The IUPAC name of N-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3,5,6-tetrafluorobenzamide (CID 98556741) is N-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3,5,6-tetrafluorobenzamide.
What is the SMILES notation for N-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3,5,6-tetrafluorobenzamide?
The canonical SMILES for N-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3,5,6-tetrafluorobenzamide is O=C(N[C@@H]1[C@@H]2Cc3ccccc3[C@H]21)c1c(F)c(F)cc(F)c1F.
What is the InChIKey of N-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3,5,6-tetrafluorobenzamide?
The InChIKey is DOOASQRWQMIIOF-VYROHLMNSA-N. The full InChI is InChI=1S/C17H11F4NO/c18-10-6-11(19)15(21)13(14(10)20)17(23)22-16-9-5-7-3-1-2-4-8(7)12(9)16/h1-4,6,9,12,16H,5H2,(H,22,23)/t9-,12-,16-/m1/s1.
What are the key properties of N-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3,5,6-tetrafluorobenzamide?
N-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3,5,6-tetrafluorobenzamide has a molecular weight of 321.27 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3,5,6-tetrafluorobenzamide is sourced from PubChem (CID 98556741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).