3-(3-fluorophenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene

C14H14FN3 — CID 102548839

IUPAC3-(3-fluorophenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene
SMILESFc1cccc(-c2n[nH]c3c2C2CCC(C3)N2)c1
InChIInChI=1S/C14H14FN3/c15-9-3-1-2-8(6-9)14-13-11-5-4-10(16-11)7-12(13)17-18-14/h1-3,6,10-11,16H,4-5,7H2,(H,17,18)
InChIKeyBRQQYIVRYHCCQP-UHFFFAOYSA-N
MW243.28 g/mol
LogP2.57
Rot. Bonds1

About 3-(3-fluorophenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene

3-(3-fluorophenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene (PubChem CID 102548839) has the molecular formula C14H14FN3 and a molecular weight of 243.28 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene.

Molecular Properties

Compound Name3-(3-fluorophenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene
PubChem CID102548839
Molecular FormulaC14H14FN3
Molecular Weight243.28 g/mol
Exact Mass243.12
IUPAC Name3-(3-fluorophenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene
SMILESFc1cccc(-c2n[nH]c3c2C2CCC(C3)N2)c1
InChIInChI=1S/C14H14FN3/c15-9-3-1-2-8(6-9)14-13-11-5-4-10(16-11)7-12(13)17-18-14/h1-3,6,10-11,16H,4-5,7H2,(H,17,18)
InChIKeyBRQQYIVRYHCCQP-UHFFFAOYSA-N
XLogP2.57
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-pyridin-4-yl-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene
CID 102548848
3-(3-fluorophenyl)-5-methyl-4,5,6,7-tetrahydro-1H-indazole
CID 165488273
4-chloro-3-(3-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazole
CID 21071142
N-cyclopropyl-5-(3-fluorophenyl)-1H-pyrazol-3-amine
CID 63048660
3-(3-fluorophenyl)-4,5-dimethyl-1H-pyridazine-6-thione
CID 106515408
(4S)-4-(3-fluorophenyl)-3-(3-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one
CID 1489876
4-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 66490831
5-(3-fluorophenyl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
CID 52913102
(1S,9R)-5-fluoro-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 170521908
3-fluoro-2-(3-fluorophenyl)quinoline
CID 91805294
2-cyclopropyl-4-(3-fluorophenyl)-5-methyl-1H-pyrimidin-6-one
CID 136692169
1-[5-cyclopropyl-3-(3-fluorophenyl)-1H-pyrazol-4-yl]-3-phenylurea
CID 42874338

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene?
The IUPAC name of 3-(3-fluorophenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene (CID 102548839) is 3-(3-fluorophenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene.
What is the SMILES notation for 3-(3-fluorophenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene?
The canonical SMILES for 3-(3-fluorophenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene is Fc1cccc(-c2n[nH]c3c2C2CCC(C3)N2)c1.
What is the InChIKey of 3-(3-fluorophenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene?
The InChIKey is BRQQYIVRYHCCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3/c15-9-3-1-2-8(6-9)14-13-11-5-4-10(16-11)7-12(13)17-18-14/h1-3,6,10-11,16H,4-5,7H2,(H,17,18).
What are the key properties of 3-(3-fluorophenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene?
3-(3-fluorophenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene has a molecular weight of 243.28 g/mol, XLogP of 2.57, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene is sourced from PubChem (CID 102548839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).