1-bromo-3-fluorobenzene;ethyl 1-(3-fluorophenyl)pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate;trans-(1S,2S)-1-N,2-N-dimethylcyclohexane-1,2-diamine

C32H41BrF2N6O4 — CID 157305665

IUPAC1-bromo-3-fluorobenzene;ethyl 1-(3-fluorophenyl)pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate;trans-(1S,2S)-1-N,2-N-dimethylcyclohexane-1,2-diamine
SMILESCCOC(=O)c1ccn(-c2cccc(F)c2)n1.CCOC(=O)c1ccn[nH]1.CN[C@H]1CCCC[C@@H]1NC.Fc1cccc(Br)c1
InChIInChI=1S/C12H11FN2O2.C8H18N2.C6H4BrF.C6H8N2O2/c1-2-17-12(16)11-6-7-15(14-11)10-5-3-4-9(13)8-10;1-9-7-5-3-4-6-8(7)10-2;7-5-2-1-3-6(8)4-5;1-2-10-6(9)5-3-4-7-8-5/h3-8H,2H2,1H3;7-10H,3-6H2,1-2H3;1-4H;3-4H,2H2,1H3,(H,7,8)/t;7-,8-;;/m.0../s1
InChIKeyBCKZBZZOJFAMFH-QMAISDHCSA-N
MW691.62 g/mol
LogP6.10
Rot. Bonds7

About 1-bromo-3-fluorobenzene;ethyl 1-(3-fluorophenyl)pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate;trans-(1S,2S)-1-N,2-N-dimethylcyclohexane-1,2-diamine

1-bromo-3-fluorobenzene;ethyl 1-(3-fluorophenyl)pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate;trans-(1S,2S)-1-N,2-N-dimethylcyclohexane-1,2-diamine (PubChem CID 157305665) has the molecular formula C32H41BrF2N6O4 and a molecular weight of 691.62 g/mol. Its IUPAC name is 1-bromo-3-fluorobenzene;ethyl 1-(3-fluorophenyl)pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate;trans-(1S,2S)-1-N,2-N-dimethylcyclohexane-1,2-diamine.

Molecular Properties

Compound Name1-bromo-3-fluorobenzene;ethyl 1-(3-fluorophenyl)pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate;trans-(1S,2S)-1-N,2-N-dimethylcyclohexane-1,2-diamine
PubChem CID157305665
Molecular FormulaC32H41BrF2N6O4
Molecular Weight691.62 g/mol
Exact Mass690.23
IUPAC Name1-bromo-3-fluorobenzene;ethyl 1-(3-fluorophenyl)pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate;trans-(1S,2S)-1-N,2-N-dimethylcyclohexane-1,2-diamine
SMILESCCOC(=O)c1ccn(-c2cccc(F)c2)n1.CCOC(=O)c1ccn[nH]1.CN[C@H]1CCCC[C@@H]1NC.Fc1cccc(Br)c1
InChIInChI=1S/C12H11FN2O2.C8H18N2.C6H4BrF.C6H8N2O2/c1-2-17-12(16)11-6-7-15(14-11)10-5-3-4-9(13)8-10;1-9-7-5-3-4-6-8(7)10-2;7-5-2-1-3-6(8)4-5;1-2-10-6(9)5-3-4-7-8-5/h3-8H,2H2,1H3;7-10H,3-6H2,1-2H3;1-4H;3-4H,2H2,1H3,(H,7,8)/t;7-,8-;;/m.0../s1
InChIKeyBCKZBZZOJFAMFH-QMAISDHCSA-N
XLogP6.10
TPSA123.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.62
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-fluorobenzene;ethyl 1-(3-fluorophenyl)pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate;trans-(1S,2S)-1-N,2-N-dimethylcyclohexane-1,2-diamine?
The IUPAC name of 1-bromo-3-fluorobenzene;ethyl 1-(3-fluorophenyl)pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate;trans-(1S,2S)-1-N,2-N-dimethylcyclohexane-1,2-diamine (CID 157305665) is 1-bromo-3-fluorobenzene;ethyl 1-(3-fluorophenyl)pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate;trans-(1S,2S)-1-N,2-N-dimethylcyclohexane-1,2-diamine.
What is the SMILES notation for 1-bromo-3-fluorobenzene;ethyl 1-(3-fluorophenyl)pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate;trans-(1S,2S)-1-N,2-N-dimethylcyclohexane-1,2-diamine?
The canonical SMILES for 1-bromo-3-fluorobenzene;ethyl 1-(3-fluorophenyl)pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate;trans-(1S,2S)-1-N,2-N-dimethylcyclohexane-1,2-diamine is CCOC(=O)c1ccn(-c2cccc(F)c2)n1.CCOC(=O)c1ccn[nH]1.CN[C@H]1CCCC[C@@H]1NC.Fc1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-fluorobenzene;ethyl 1-(3-fluorophenyl)pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate;trans-(1S,2S)-1-N,2-N-dimethylcyclohexane-1,2-diamine?
The InChIKey is BCKZBZZOJFAMFH-QMAISDHCSA-N. The full InChI is InChI=1S/C12H11FN2O2.C8H18N2.C6H4BrF.C6H8N2O2/c1-2-17-12(16)11-6-7-15(14-11)10-5-3-4-9(13)8-10;1-9-7-5-3-4-6-8(7)10-2;7-5-2-1-3-6(8)4-5;1-2-10-6(9)5-3-4-7-8-5/h3-8H,2H2,1H3;7-10H,3-6H2,1-2H3;1-4H;3-4H,2H2,1H3,(H,7,8)/t;7-,8-;;/m.0../s1.
What are the key properties of 1-bromo-3-fluorobenzene;ethyl 1-(3-fluorophenyl)pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate;trans-(1S,2S)-1-N,2-N-dimethylcyclohexane-1,2-diamine?
1-bromo-3-fluorobenzene;ethyl 1-(3-fluorophenyl)pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate;trans-(1S,2S)-1-N,2-N-dimethylcyclohexane-1,2-diamine has a molecular weight of 691.62 g/mol, XLogP of 6.10, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-fluorobenzene;ethyl 1-(3-fluorophenyl)pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate;trans-(1S,2S)-1-N,2-N-dimethylcyclohexane-1,2-diamine is sourced from PubChem (CID 157305665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).