(2S,4R)-7-tert-butyl-5,5-difluoro-N-prop-1-en-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine

C14H19F2N3 — CID 118967300

IUPAC(2S,4R)-7-tert-butyl-5,5-difluoro-N-prop-1-en-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine
SMILESC=C(C)Nc1nn(C(C)(C)C)c2c1[C@H]1C[C@H]1C2(F)F
InChIInChI=1S/C14H19F2N3/c1-7(2)17-12-10-8-6-9(8)14(15,16)11(10)19(18-12)13(3,4)5/h8-9H,1,6H2,2-5H3,(H,17,18)/t8-,9+/m0/s1
InChIKeyHBYLOKXSVWGYAO-DTWKUNHWSA-N
MW267.32 g/mol
LogP3.79
Rot. Bonds2

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

(2S,4R)-7-tert-butyl-5,5-difluoro-N-prop-1-en-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine (PubChem CID 118967300) has the molecular formula C14H19F2N3 and a molecular weight of 267.32 g/mol. Its IUPAC name is (2S,4R)-7-tert-butyl-5,5-difluoro-N-prop-1-en-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine.

Molecular Properties

Compound Name(2S,4R)-7-tert-butyl-5,5-difluoro-N-prop-1-en-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine
PubChem CID118967300
Molecular FormulaC14H19F2N3
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name(2S,4R)-7-tert-butyl-5,5-difluoro-N-prop-1-en-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine
SMILESC=C(C)Nc1nn(C(C)(C)C)c2c1[C@H]1C[C@H]1C2(F)F
InChIInChI=1S/C14H19F2N3/c1-7(2)17-12-10-8-6-9(8)14(15,16)11(10)19(18-12)13(3,4)5/h8-9H,1,6H2,2-5H3,(H,17,18)/t8-,9+/m0/s1
InChIKeyHBYLOKXSVWGYAO-DTWKUNHWSA-N
XLogP3.79
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,4R)-7-tert-butyl-5,5-difluoro-N-prop-1-en-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine with MolForge

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Related Compounds

(2S,4R)-7-tert-butyl-5,5-difluoro-N-(1-methoxyethenyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine
CID 118967298
(2S,4R)-7-tert-butyl-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine
CID 118967305
(2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine
CID 118967307
methyl N-[(2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]carbamate
CID 118967360
N-[(2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]acetamide
CID 118971751
(2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine
CID 118971755
(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
N-[(2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]acetamide
CID 121289995
(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
(2S,4R)-7-ethyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine
CID 121291965
(4S,5R)-1-tert-butyl-6,6-difluoro-N,N,4,5-tetramethyl-4,5-dihydrocyclopenta[c]pyrazol-3-amine
CID 134186168
(4S,5R)-1-tert-butyl-5-ethyl-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[c]pyrazol-3-amine
CID 134186318

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-7-tert-butyl-5,5-difluoro-N-prop-1-en-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine?
The IUPAC name of (2S,4R)-7-tert-butyl-5,5-difluoro-N-prop-1-en-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine (CID 118967300) is (2S,4R)-7-tert-butyl-5,5-difluoro-N-prop-1-en-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine.
What is the SMILES notation for (2S,4R)-7-tert-butyl-5,5-difluoro-N-prop-1-en-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine?
The canonical SMILES for (2S,4R)-7-tert-butyl-5,5-difluoro-N-prop-1-en-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine is C=C(C)Nc1nn(C(C)(C)C)c2c1[C@H]1C[C@H]1C2(F)F.
What is the InChIKey of (2S,4R)-7-tert-butyl-5,5-difluoro-N-prop-1-en-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine?
The InChIKey is HBYLOKXSVWGYAO-DTWKUNHWSA-N. The full InChI is InChI=1S/C14H19F2N3/c1-7(2)17-12-10-8-6-9(8)14(15,16)11(10)19(18-12)13(3,4)5/h8-9H,1,6H2,2-5H3,(H,17,18)/t8-,9+/m0/s1.
What are the key properties of (2S,4R)-7-tert-butyl-5,5-difluoro-N-prop-1-en-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine?
(2S,4R)-7-tert-butyl-5,5-difluoro-N-prop-1-en-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine has a molecular weight of 267.32 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-7-tert-butyl-5,5-difluoro-N-prop-1-en-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine is sourced from PubChem (CID 118967300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).