(2S)-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine

C9H11F2N3 — CID 90385296

IUPAC(2S)-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine
SMILESCN(C)c1n[nH]c2c1[C@H]1CC1C2(F)F
InChIInChI=1S/C9H11F2N3/c1-14(2)8-6-4-3-5(4)9(10,11)7(6)12-13-8/h4-5H,3H2,1-2H3,(H,12,13)/t4-,5?/m0/s1
InChIKeySTPRUCKQEYIPOZ-ROLXFIACSA-N
MW199.20 g/mol
LogP1.68
Rot. Bonds1

About (2S)-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine

(2S)-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine (PubChem CID 90385296) has the molecular formula C9H11F2N3 and a molecular weight of 199.20 g/mol. Its IUPAC name is (2S)-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine.

Molecular Properties

Compound Name(2S)-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine
PubChem CID90385296
Molecular FormulaC9H11F2N3
Molecular Weight199.20 g/mol
Exact Mass199.09
IUPAC Name(2S)-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine
SMILESCN(C)c1n[nH]c2c1[C@H]1CC1C2(F)F
InChIInChI=1S/C9H11F2N3/c1-14(2)8-6-4-3-5(4)9(10,11)7(6)12-13-8/h4-5H,3H2,1-2H3,(H,12,13)/t4-,5?/m0/s1
InChIKeySTPRUCKQEYIPOZ-ROLXFIACSA-N
XLogP1.68
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.20
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine?
The IUPAC name of (2S)-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine (CID 90385296) is (2S)-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine.
What is the SMILES notation for (2S)-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine?
The canonical SMILES for (2S)-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine is CN(C)c1n[nH]c2c1[C@H]1CC1C2(F)F.
What is the InChIKey of (2S)-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine?
The InChIKey is STPRUCKQEYIPOZ-ROLXFIACSA-N. The full InChI is InChI=1S/C9H11F2N3/c1-14(2)8-6-4-3-5(4)9(10,11)7(6)12-13-8/h4-5H,3H2,1-2H3,(H,12,13)/t4-,5?/m0/s1.
What are the key properties of (2S)-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine?
(2S)-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine has a molecular weight of 199.20 g/mol, XLogP of 1.68, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine is sourced from PubChem (CID 90385296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).