(9aS)-8,8-difluoro-2-methyl-3,7,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-amine

C13H16F2N2 — CID 167309329

IUPAC(9aS)-8,8-difluoro-2-methyl-3,7,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-amine
SMILESCN1Cc2cc(N)cc3c2[C@@H](C1)CC(F)(F)C3
InChIInChI=1S/C13H16F2N2/c1-17-6-9-3-11(16)2-8-4-13(14,15)5-10(7-17)12(8)9/h2-3,10H,4-7,16H2,1H3/t10-/m1/s1
InChIKeyCRSRPRGZCBGLJO-SNVBAGLBSA-N
MW238.28 g/mol
LogP2.38
Rot. Bonds

About (9aS)-8,8-difluoro-2-methyl-3,7,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-amine

(9aS)-8,8-difluoro-2-methyl-3,7,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-amine (PubChem CID 167309329) has the molecular formula C13H16F2N2 and a molecular weight of 238.28 g/mol. Its IUPAC name is (9aS)-8,8-difluoro-2-methyl-3,7,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-amine.

Molecular Properties

Compound Name(9aS)-8,8-difluoro-2-methyl-3,7,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-amine
PubChem CID167309329
Molecular FormulaC13H16F2N2
Molecular Weight238.28 g/mol
Exact Mass238.13
IUPAC Name(9aS)-8,8-difluoro-2-methyl-3,7,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-amine
SMILESCN1Cc2cc(N)cc3c2[C@@H](C1)CC(F)(F)C3
InChIInChI=1S/C13H16F2N2/c1-17-6-9-3-11(16)2-8-4-13(14,15)5-10(7-17)12(8)9/h2-3,10H,4-7,16H2,1H3/t10-/m1/s1
InChIKeyCRSRPRGZCBGLJO-SNVBAGLBSA-N
XLogP2.38
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(9aR)-2-methylspiro[3,7,9,9a-tetrahydro-1H-benzo[de]isoquinoline-8,1'-cyclopropane]-5-amine
CID 167309314
7-methyl-3-oxa-7-azatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-11-amine
CID 167309053
9,9-difluoro-2-methyl-3,7,8,9a-tetrahydro-1H-benzo[de]isoquinolin-5-amine
CID 167309269
1-(11-amino-7-methyl-3,7-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-3-yl)ethanone
CID 167308820
(9aR)-2,7,7-trimethyl-3,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-amine
CID 167309276
2-methyl-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-4,8-diamine
CID 167309208
11-methylspiro[11-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-triene-13,1'-cyclopropane]-7-amine
CID 167309089
(9aR)-2-propan-2-yl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-amine
CID 167309199
10-tert-butyl-6-methyl-6-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene
CID 171606142
8-tert-butyl-2-methyl-1,3,3a,4-tetrahydrobenzo[de]isoquinoline
CID 171606023
(9aS)-2-methylspiro[7,8,9,9a-tetrahydro-1H-benzo[de]isoquinoline-3,1'-cyclopropane]-5-amine
CID 167309321
7-tert-butyl-3-methyl-10-thia-3-azatricyclo[7.5.1.05,15]pentadeca-5(15),6,8-triene
CID 171605894

Frequently Asked Questions

What is the IUPAC name of (9aS)-8,8-difluoro-2-methyl-3,7,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-amine?
The IUPAC name of (9aS)-8,8-difluoro-2-methyl-3,7,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-amine (CID 167309329) is (9aS)-8,8-difluoro-2-methyl-3,7,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-amine.
What is the SMILES notation for (9aS)-8,8-difluoro-2-methyl-3,7,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-amine?
The canonical SMILES for (9aS)-8,8-difluoro-2-methyl-3,7,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-amine is CN1Cc2cc(N)cc3c2[C@@H](C1)CC(F)(F)C3.
What is the InChIKey of (9aS)-8,8-difluoro-2-methyl-3,7,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-amine?
The InChIKey is CRSRPRGZCBGLJO-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H16F2N2/c1-17-6-9-3-11(16)2-8-4-13(14,15)5-10(7-17)12(8)9/h2-3,10H,4-7,16H2,1H3/t10-/m1/s1.
What are the key properties of (9aS)-8,8-difluoro-2-methyl-3,7,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-amine?
(9aS)-8,8-difluoro-2-methyl-3,7,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-amine has a molecular weight of 238.28 g/mol, XLogP of 2.38, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-8,8-difluoro-2-methyl-3,7,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-amine is sourced from PubChem (CID 167309329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).