(1S,9S,10S)-N-(2,2-difluoroethyl)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-amine

C20H28F2N2 — CID 129195160

IUPAC(1S,9S,10S)-N-(2,2-difluoroethyl)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-amine
SMILESCc1cc2c(cc1NCC(F)F)C[C@H]1[C@H]3CCCC[C@@]23CCN1C
InChIInChI=1S/C20H28F2N2/c1-13-9-16-14(10-17(13)23-12-19(21)22)11-18-15-5-3-4-6-20(15,16)7-8-24(18)2/h9-10,15,18-19,23H,3-8,11-12H2,1-2H3/t15-,18+,20+/m1/s1
InChIKeyQDMSAEPIJCQEAO-BPAFIMBUSA-N
MW334.45 g/mol
LogP4.36
Rot. Bonds3

About (1S,9S,10S)-N-(2,2-difluoroethyl)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-amine

(1S,9S,10S)-N-(2,2-difluoroethyl)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-amine (PubChem CID 129195160) has the molecular formula C20H28F2N2 and a molecular weight of 334.45 g/mol. Its IUPAC name is (1S,9S,10S)-N-(2,2-difluoroethyl)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-amine.

Molecular Properties

Compound Name(1S,9S,10S)-N-(2,2-difluoroethyl)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-amine
PubChem CID129195160
Molecular FormulaC20H28F2N2
Molecular Weight334.45 g/mol
Exact Mass334.22
IUPAC Name(1S,9S,10S)-N-(2,2-difluoroethyl)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-amine
SMILESCc1cc2c(cc1NCC(F)F)C[C@H]1[C@H]3CCCC[C@@]23CCN1C
InChIInChI=1S/C20H28F2N2/c1-13-9-16-14(10-17(13)23-12-19(21)22)11-18-15-5-3-4-6-20(15,16)7-8-24(18)2/h9-10,15,18-19,23H,3-8,11-12H2,1-2H3/t15-,18+,20+/m1/s1
InChIKeyQDMSAEPIJCQEAO-BPAFIMBUSA-N
XLogP4.36
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,9S,10S)-N-(2,2-difluoroethyl)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9S,10S)-N-(2,2-difluoroethyl)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-amine?
The IUPAC name of (1S,9S,10S)-N-(2,2-difluoroethyl)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-amine (CID 129195160) is (1S,9S,10S)-N-(2,2-difluoroethyl)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-amine.
What is the SMILES notation for (1S,9S,10S)-N-(2,2-difluoroethyl)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-amine?
The canonical SMILES for (1S,9S,10S)-N-(2,2-difluoroethyl)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-amine is Cc1cc2c(cc1NCC(F)F)C[C@H]1[C@H]3CCCC[C@@]23CCN1C.
What is the InChIKey of (1S,9S,10S)-N-(2,2-difluoroethyl)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-amine?
The InChIKey is QDMSAEPIJCQEAO-BPAFIMBUSA-N. The full InChI is InChI=1S/C20H28F2N2/c1-13-9-16-14(10-17(13)23-12-19(21)22)11-18-15-5-3-4-6-20(15,16)7-8-24(18)2/h9-10,15,18-19,23H,3-8,11-12H2,1-2H3/t15-,18+,20+/m1/s1.
What are the key properties of (1S,9S,10S)-N-(2,2-difluoroethyl)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-amine?
(1S,9S,10S)-N-(2,2-difluoroethyl)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-amine has a molecular weight of 334.45 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,10S)-N-(2,2-difluoroethyl)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-amine is sourced from PubChem (CID 129195160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).