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

C11H15F2N3 — CID 121291964

IUPAC(2S,4R)-7-ethyl-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine
SMILESCCn1nc(N(C)C)c2c1C(F)(F)[C@@H]1C[C@H]21
InChIInChI=1S/C11H15F2N3/c1-4-16-9-8(10(14-16)15(2)3)6-5-7(6)11(9,12)13/h6-7H,4-5H2,1-3H3/t6-,7+/m0/s1
InChIKeyGITHPZWPRBPEDP-NKWVEPMBSA-N
MW227.26 g/mol
LogP2.18
Rot. Bonds2

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

(2S,4R)-7-ethyl-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine (PubChem CID 121291964) has the molecular formula C11H15F2N3 and a molecular weight of 227.26 g/mol. Its IUPAC name is (2S,4R)-7-ethyl-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,4R)-7-ethyl-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine
PubChem CID121291964
Molecular FormulaC11H15F2N3
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name(2S,4R)-7-ethyl-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine
SMILESCCn1nc(N(C)C)c2c1C(F)(F)[C@@H]1C[C@H]21
InChIInChI=1S/C11H15F2N3/c1-4-16-9-8(10(14-16)15(2)3)6-5-7(6)11(9,12)13/h6-7H,4-5H2,1-3H3/t6-,7+/m0/s1
InChIKeyGITHPZWPRBPEDP-NKWVEPMBSA-N
XLogP2.18
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-7-ethyl-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,4R)-7-ethyl-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine (CID 121291964) is (2S,4R)-7-ethyl-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,4R)-7-ethyl-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,4R)-7-ethyl-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine is CCn1nc(N(C)C)c2c1C(F)(F)[C@@H]1C[C@H]21.
What is the InChIKey of (2S,4R)-7-ethyl-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine?
The InChIKey is GITHPZWPRBPEDP-NKWVEPMBSA-N. The full InChI is InChI=1S/C11H15F2N3/c1-4-16-9-8(10(14-16)15(2)3)6-5-7(6)11(9,12)13/h6-7H,4-5H2,1-3H3/t6-,7+/m0/s1.
What are the key properties of (2S,4R)-7-ethyl-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine?
(2S,4R)-7-ethyl-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 227.26 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-7-ethyl-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 121291964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).