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

C10H13F2N3 — CID 118971785

IUPAC(2S,4R)-5,5-difluoro-N,N,7-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine
SMILESCN(C)c1nn(C)c2c1[C@H]1C[C@H]1C2(F)F
InChIInChI=1S/C10H13F2N3/c1-14(2)9-7-5-4-6(5)10(11,12)8(7)15(3)13-9/h5-6H,4H2,1-3H3/t5-,6+/m0/s1
InChIKeyXAPYDAMWHCDUON-NTSWFWBYSA-N
MW213.23 g/mol
LogP1.70
Rot. Bonds1

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

(2S,4R)-5,5-difluoro-N,N,7-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine (PubChem CID 118971785) has the molecular formula C10H13F2N3 and a molecular weight of 213.23 g/mol. Its IUPAC name is (2S,4R)-5,5-difluoro-N,N,7-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine.

Molecular Properties

Compound Name(2S,4R)-5,5-difluoro-N,N,7-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine
PubChem CID118971785
Molecular FormulaC10H13F2N3
Molecular Weight213.23 g/mol
Exact Mass213.11
IUPAC Name(2S,4R)-5,5-difluoro-N,N,7-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine
SMILESCN(C)c1nn(C)c2c1[C@H]1C[C@H]1C2(F)F
InChIInChI=1S/C10H13F2N3/c1-14(2)9-7-5-4-6(5)10(11,12)8(7)15(3)13-9/h5-6H,4H2,1-3H3/t5-,6+/m0/s1
InChIKeyXAPYDAMWHCDUON-NTSWFWBYSA-N
XLogP1.70
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-5,5-difluoro-N,N,7-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine?
The IUPAC name of (2S,4R)-5,5-difluoro-N,N,7-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine (CID 118971785) is (2S,4R)-5,5-difluoro-N,N,7-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine.
What is the SMILES notation for (2S,4R)-5,5-difluoro-N,N,7-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine?
The canonical SMILES for (2S,4R)-5,5-difluoro-N,N,7-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine is CN(C)c1nn(C)c2c1[C@H]1C[C@H]1C2(F)F.
What is the InChIKey of (2S,4R)-5,5-difluoro-N,N,7-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine?
The InChIKey is XAPYDAMWHCDUON-NTSWFWBYSA-N. The full InChI is InChI=1S/C10H13F2N3/c1-14(2)9-7-5-4-6(5)10(11,12)8(7)15(3)13-9/h5-6H,4H2,1-3H3/t5-,6+/m0/s1.
What are the key properties of (2S,4R)-5,5-difluoro-N,N,7-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine?
(2S,4R)-5,5-difluoro-N,N,7-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine has a molecular weight of 213.23 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-5,5-difluoro-N,N,7-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine is sourced from PubChem (CID 118971785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).