(1S,8aR)-4-amino-1-(3-fluorophenyl)-6,7,8,8a-tetrahydro-1H-naphthalene-2,2,3-tricarbonitrile

C19H15FN4 — CID 124545079

IUPAC(1S,8aR)-4-amino-1-(3-fluorophenyl)-6,7,8,8a-tetrahydro-1H-naphthalene-2,2,3-tricarbonitrile
SMILESN#CC1=C(N)C2=CCCC[C@@H]2[C@@H](c2cccc(F)c2)C1(C#N)C#N
InChIInChI=1S/C19H15FN4/c20-13-5-3-4-12(8-13)17-14-6-1-2-7-15(14)18(24)16(9-21)19(17,10-22)11-23/h3-5,7-8,14,17H,1-2,6,24H2/t14-,17+/m0/s1
InChIKeyIWSDVPIJHURQEI-WMLDXEAASA-N
MW318.36 g/mol
LogP3.42
Rot. Bonds1

About (1S,8aR)-4-amino-1-(3-fluorophenyl)-6,7,8,8a-tetrahydro-1H-naphthalene-2,2,3-tricarbonitrile

(1S,8aR)-4-amino-1-(3-fluorophenyl)-6,7,8,8a-tetrahydro-1H-naphthalene-2,2,3-tricarbonitrile (PubChem CID 124545079) has the molecular formula C19H15FN4 and a molecular weight of 318.36 g/mol. Its IUPAC name is (1S,8aR)-4-amino-1-(3-fluorophenyl)-6,7,8,8a-tetrahydro-1H-naphthalene-2,2,3-tricarbonitrile.

Molecular Properties

Compound Name(1S,8aR)-4-amino-1-(3-fluorophenyl)-6,7,8,8a-tetrahydro-1H-naphthalene-2,2,3-tricarbonitrile
PubChem CID124545079
Molecular FormulaC19H15FN4
Molecular Weight318.36 g/mol
Exact Mass318.13
IUPAC Name(1S,8aR)-4-amino-1-(3-fluorophenyl)-6,7,8,8a-tetrahydro-1H-naphthalene-2,2,3-tricarbonitrile
SMILESN#CC1=C(N)C2=CCCC[C@@H]2[C@@H](c2cccc(F)c2)C1(C#N)C#N
InChIInChI=1S/C19H15FN4/c20-13-5-3-4-12(8-13)17-14-6-1-2-7-15(14)18(24)16(9-21)19(17,10-22)11-23/h3-5,7-8,14,17H,1-2,6,24H2/t14-,17+/m0/s1
InChIKeyIWSDVPIJHURQEI-WMLDXEAASA-N
XLogP3.42
TPSA97.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,8aS)-4-amino-1-(3-fluorophenyl)-6,7,8,8a-tetrahydro-1H-naphthalene-2,2,3-tricarbonitrile
CID 915528
2-amino-4-(3-fluorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 2838948
(4R,4aS)-2-amino-4-(3-iodophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 1377758
(4S,4aS)-2-amino-4-(2,4-difluorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 691806
(4S,4aS)-2-amino-4-(3,4-dimethoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 1237904
(4R,4aR)-2-amino-4-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 31048902
(4S,4aR)-2-amino-4-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 31048900
(4S,4aS)-2-amino-4-(4-hydroxy-3-methoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 963048
2-amino-4-(4-hydroxy-3-methoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 5163958
(4S,4aS)-2-amino-4-(2,4-dihydroxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 51663275
2-amino-4-(9-ethylcarbazol-3-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 3336426
(4S,4aS)-2-amino-4-(4-nitrophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 682294

Frequently Asked Questions

What is the IUPAC name of (1S,8aR)-4-amino-1-(3-fluorophenyl)-6,7,8,8a-tetrahydro-1H-naphthalene-2,2,3-tricarbonitrile?
The IUPAC name of (1S,8aR)-4-amino-1-(3-fluorophenyl)-6,7,8,8a-tetrahydro-1H-naphthalene-2,2,3-tricarbonitrile (CID 124545079) is (1S,8aR)-4-amino-1-(3-fluorophenyl)-6,7,8,8a-tetrahydro-1H-naphthalene-2,2,3-tricarbonitrile.
What is the SMILES notation for (1S,8aR)-4-amino-1-(3-fluorophenyl)-6,7,8,8a-tetrahydro-1H-naphthalene-2,2,3-tricarbonitrile?
The canonical SMILES for (1S,8aR)-4-amino-1-(3-fluorophenyl)-6,7,8,8a-tetrahydro-1H-naphthalene-2,2,3-tricarbonitrile is N#CC1=C(N)C2=CCCC[C@@H]2[C@@H](c2cccc(F)c2)C1(C#N)C#N.
What is the InChIKey of (1S,8aR)-4-amino-1-(3-fluorophenyl)-6,7,8,8a-tetrahydro-1H-naphthalene-2,2,3-tricarbonitrile?
The InChIKey is IWSDVPIJHURQEI-WMLDXEAASA-N. The full InChI is InChI=1S/C19H15FN4/c20-13-5-3-4-12(8-13)17-14-6-1-2-7-15(14)18(24)16(9-21)19(17,10-22)11-23/h3-5,7-8,14,17H,1-2,6,24H2/t14-,17+/m0/s1.
What are the key properties of (1S,8aR)-4-amino-1-(3-fluorophenyl)-6,7,8,8a-tetrahydro-1H-naphthalene-2,2,3-tricarbonitrile?
(1S,8aR)-4-amino-1-(3-fluorophenyl)-6,7,8,8a-tetrahydro-1H-naphthalene-2,2,3-tricarbonitrile has a molecular weight of 318.36 g/mol, XLogP of 3.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8aR)-4-amino-1-(3-fluorophenyl)-6,7,8,8a-tetrahydro-1H-naphthalene-2,2,3-tricarbonitrile is sourced from PubChem (CID 124545079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).