3-fluoro-4-(3-imidazol-1-ylpropyl)cyclohexa-1,5-diene-1,4-diamine

C12H17FN4 — CID 154295100

IUPAC3-fluoro-4-(3-imidazol-1-ylpropyl)cyclohexa-1,5-diene-1,4-diamine
SMILESNC1=CC(F)C(N)(CCCn2ccnc2)C=C1
InChIInChI=1S/C12H17FN4/c13-11-8-10(14)2-4-12(11,15)3-1-6-17-7-5-16-9-17/h2,4-5,7-9,11H,1,3,6,14-15H2
InChIKeyREITXGVUHBSGHL-UHFFFAOYSA-N
MW236.29 g/mol
LogP1.11
Rot. Bonds4

About 3-fluoro-4-(3-imidazol-1-ylpropyl)cyclohexa-1,5-diene-1,4-diamine

3-fluoro-4-(3-imidazol-1-ylpropyl)cyclohexa-1,5-diene-1,4-diamine (PubChem CID 154295100) has the molecular formula C12H17FN4 and a molecular weight of 236.29 g/mol. Its IUPAC name is 3-fluoro-4-(3-imidazol-1-ylpropyl)cyclohexa-1,5-diene-1,4-diamine.

Molecular Properties

Compound Name3-fluoro-4-(3-imidazol-1-ylpropyl)cyclohexa-1,5-diene-1,4-diamine
PubChem CID154295100
Molecular FormulaC12H17FN4
Molecular Weight236.29 g/mol
Exact Mass236.14
IUPAC Name3-fluoro-4-(3-imidazol-1-ylpropyl)cyclohexa-1,5-diene-1,4-diamine
SMILESNC1=CC(F)C(N)(CCCn2ccnc2)C=C1
InChIInChI=1S/C12H17FN4/c13-11-8-10(14)2-4-12(11,15)3-1-6-17-7-5-16-9-17/h2,4-5,7-9,11H,1,3,6,14-15H2
InChIKeyREITXGVUHBSGHL-UHFFFAOYSA-N
XLogP1.11
TPSA69.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Cyclohex-3-enylmethyl-(3-imidazol-1-yl-propyl)-amine
CID 3152363
1-(6-Fluoro-2,4-dimethylcyclohexa-1,3-dien-1-yl)imidazole
CID 56976663
3-Fluoro-3-(3-imidazol-1-ylpropyl)cyclohexa-1,5-diene-1,4-diamine
CID 90030980
1-Fluoro-3-(4-imidazol-1-ylcyclohexa-1,5-dien-1-yl)pentan-2-amine
CID 134316493
N-[(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 142002415
2-Imidazol-1-yl-6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-amine
CID 143211447
1-[(5Z,6Z)-5-ethylidene-8-(trifluoromethyl)nona-6,8-dienyl]imidazole
CID 145528045
4-[1-[2-(Fluoromethyl)imidazol-1-yl]ethyl]cyclohex-2-en-1-amine
CID 174262975
4-(4-cyclopropyl-6-imidazol-1-yl-2H-pyridin-1-yl)-N-(2,2-difluoroethyl)cyclohexan-1-amine
CID 176065418
1-cyclohex-3-en-1-yl-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]methanamine
CID 61949390
1-(1-Fluoro-6-methylcyclohexa-2,4-dien-1-yl)imidazole
CID 88514849
1-[(3-Ethyl-5-fluorocyclohexa-1,3-dien-1-yl)methyl]imidazole
CID 144457020

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(3-imidazol-1-ylpropyl)cyclohexa-1,5-diene-1,4-diamine?
The IUPAC name of 3-fluoro-4-(3-imidazol-1-ylpropyl)cyclohexa-1,5-diene-1,4-diamine (CID 154295100) is 3-fluoro-4-(3-imidazol-1-ylpropyl)cyclohexa-1,5-diene-1,4-diamine.
What is the SMILES notation for 3-fluoro-4-(3-imidazol-1-ylpropyl)cyclohexa-1,5-diene-1,4-diamine?
The canonical SMILES for 3-fluoro-4-(3-imidazol-1-ylpropyl)cyclohexa-1,5-diene-1,4-diamine is NC1=CC(F)C(N)(CCCn2ccnc2)C=C1.
What is the InChIKey of 3-fluoro-4-(3-imidazol-1-ylpropyl)cyclohexa-1,5-diene-1,4-diamine?
The InChIKey is REITXGVUHBSGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN4/c13-11-8-10(14)2-4-12(11,15)3-1-6-17-7-5-16-9-17/h2,4-5,7-9,11H,1,3,6,14-15H2.
What are the key properties of 3-fluoro-4-(3-imidazol-1-ylpropyl)cyclohexa-1,5-diene-1,4-diamine?
3-fluoro-4-(3-imidazol-1-ylpropyl)cyclohexa-1,5-diene-1,4-diamine has a molecular weight of 236.29 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(3-imidazol-1-ylpropyl)cyclohexa-1,5-diene-1,4-diamine is sourced from PubChem (CID 154295100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).