N-[[(1S,3S)-2,2-difluoro-3-(hydroxymethyl)cyclopropyl]methyl]anthracene-9-carboxamide

C20H17F2NO2 — CID 21044033

IUPACN-[[(1S,3S)-2,2-difluoro-3-(hydroxymethyl)cyclopropyl]methyl]anthracene-9-carboxamide
SMILESO=C(NC[C@@H]1[C@@H](CO)C1(F)F)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C20H17F2NO2/c21-20(22)16(17(20)11-24)10-23-19(25)18-14-7-3-1-5-12(14)9-13-6-2-4-8-15(13)18/h1-9,16-17,24H,10-11H2,(H,23,25)/t16-,17-/m1/s1
InChIKeyBXEOPTFUOQJGQA-IAGOWNOFSA-N
MW341.36 g/mol
LogP3.60
Rot. Bonds4

About N-[[(1S,3S)-2,2-difluoro-3-(hydroxymethyl)cyclopropyl]methyl]anthracene-9-carboxamide

N-[[(1S,3S)-2,2-difluoro-3-(hydroxymethyl)cyclopropyl]methyl]anthracene-9-carboxamide (PubChem CID 21044033) has the molecular formula C20H17F2NO2 and a molecular weight of 341.36 g/mol. Its IUPAC name is N-[[(1S,3S)-2,2-difluoro-3-(hydroxymethyl)cyclopropyl]methyl]anthracene-9-carboxamide.

Molecular Properties

Compound NameN-[[(1S,3S)-2,2-difluoro-3-(hydroxymethyl)cyclopropyl]methyl]anthracene-9-carboxamide
PubChem CID21044033
Molecular FormulaC20H17F2NO2
Molecular Weight341.36 g/mol
Exact Mass341.12
IUPAC NameN-[[(1S,3S)-2,2-difluoro-3-(hydroxymethyl)cyclopropyl]methyl]anthracene-9-carboxamide
SMILESO=C(NC[C@@H]1[C@@H](CO)C1(F)F)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C20H17F2NO2/c21-20(22)16(17(20)11-24)10-23-19(25)18-14-7-3-1-5-12(14)9-13-6-2-4-8-15(13)18/h1-9,16-17,24H,10-11H2,(H,23,25)/t16-,17-/m1/s1
InChIKeyBXEOPTFUOQJGQA-IAGOWNOFSA-N
XLogP3.60
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N-[[2,2-difluoro-3-(hydroxymethyl)cyclopropyl]methyl]anthracene-9-carboxamide
CID 10382680
N-[11-(anthracene-9-carbonylamino)undecyl]anthracene-9-carboxamide
CID 137492006
N-[2-[bis(2-aminoethyl)amino]ethyl]anthracene-9-carboxamide
CID 102471528
2-(anthracene-9-carbonylamino)ethyl-triethylazanium
CID 118566323
N-(1-hydroxy-3-oxopropan-2-yl)anthracene-9-carboxamide
CID 89260917
N-[3-[[2-[3-[2-(anthracen-9-ylmethylamino)-2-oxoethyl]phenyl]acetyl]amino]propyl]anthracene-9-carboxamide
CID 101355576
1-anthracen-9-yl-4-bromobutan-1-one
CID 146005094
N-(4-methoxyphenyl)anthracene-9-carboxamide
CID 86045651
anthracene-9-carboxylic acid;trichloro(ethyl)silane
CID 87654089
N-[12-[anthracene-9-carbonyl(benzoyl)amino]dodecyl]-N-benzoylanthracene-9-carboxamide
CID 86055805
4-anthracen-9-ylpent-4-enoic acid
CID 102308391
naphthalene-1,2,3-tricarboxylic acid;titanium
CID 158850397

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,3S)-2,2-difluoro-3-(hydroxymethyl)cyclopropyl]methyl]anthracene-9-carboxamide?
The IUPAC name of N-[[(1S,3S)-2,2-difluoro-3-(hydroxymethyl)cyclopropyl]methyl]anthracene-9-carboxamide (CID 21044033) is N-[[(1S,3S)-2,2-difluoro-3-(hydroxymethyl)cyclopropyl]methyl]anthracene-9-carboxamide.
What is the SMILES notation for N-[[(1S,3S)-2,2-difluoro-3-(hydroxymethyl)cyclopropyl]methyl]anthracene-9-carboxamide?
The canonical SMILES for N-[[(1S,3S)-2,2-difluoro-3-(hydroxymethyl)cyclopropyl]methyl]anthracene-9-carboxamide is O=C(NC[C@@H]1[C@@H](CO)C1(F)F)c1c2ccccc2cc2ccccc12.
What is the InChIKey of N-[[(1S,3S)-2,2-difluoro-3-(hydroxymethyl)cyclopropyl]methyl]anthracene-9-carboxamide?
The InChIKey is BXEOPTFUOQJGQA-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H17F2NO2/c21-20(22)16(17(20)11-24)10-23-19(25)18-14-7-3-1-5-12(14)9-13-6-2-4-8-15(13)18/h1-9,16-17,24H,10-11H2,(H,23,25)/t16-,17-/m1/s1.
What are the key properties of N-[[(1S,3S)-2,2-difluoro-3-(hydroxymethyl)cyclopropyl]methyl]anthracene-9-carboxamide?
N-[[(1S,3S)-2,2-difluoro-3-(hydroxymethyl)cyclopropyl]methyl]anthracene-9-carboxamide has a molecular weight of 341.36 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,3S)-2,2-difluoro-3-(hydroxymethyl)cyclopropyl]methyl]anthracene-9-carboxamide is sourced from PubChem (CID 21044033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).