(4S,4aS)-2-amino-4-(2,4-difluorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile

C19H14F2N4 — CID 691806

IUPAC(4S,4aS)-2-amino-4-(2,4-difluorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)[C@@H](c2ccc(F)cc2F)[C@@H]2CCCC=C12
InChIInChI=1S/C19H14F2N4/c20-11-5-6-14(16(21)7-11)17-13-4-2-1-3-12(13)15(8-22)18(25)19(17,9-23)10-24/h3,5-7,13,17H,1-2,4,25H2/t13-,17-/m1/s1
InChIKeyNXLVZIFMMFJTLF-CXAGYDPISA-N
MW336.35 g/mol
LogP3.56
Rot. Bonds1

About (4S,4aS)-2-amino-4-(2,4-difluorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile

(4S,4aS)-2-amino-4-(2,4-difluorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (PubChem CID 691806) has the molecular formula C19H14F2N4 and a molecular weight of 336.35 g/mol. Its IUPAC name is (4S,4aS)-2-amino-4-(2,4-difluorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.

Molecular Properties

Compound Name(4S,4aS)-2-amino-4-(2,4-difluorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
PubChem CID691806
Molecular FormulaC19H14F2N4
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name(4S,4aS)-2-amino-4-(2,4-difluorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)[C@@H](c2ccc(F)cc2F)[C@@H]2CCCC=C12
InChIInChI=1S/C19H14F2N4/c20-11-5-6-14(16(21)7-11)17-13-4-2-1-3-12(13)15(8-22)18(25)19(17,9-23)10-24/h3,5-7,13,17H,1-2,4,25H2/t13-,17-/m1/s1
InChIKeyNXLVZIFMMFJTLF-CXAGYDPISA-N
XLogP3.56
TPSA97.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_ene_amine_A(56)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS)-2-amino-4-(2,4-difluorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The IUPAC name of (4S,4aS)-2-amino-4-(2,4-difluorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (CID 691806) is (4S,4aS)-2-amino-4-(2,4-difluorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.
What is the SMILES notation for (4S,4aS)-2-amino-4-(2,4-difluorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The canonical SMILES for (4S,4aS)-2-amino-4-(2,4-difluorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is N#CC1=C(N)C(C#N)(C#N)[C@@H](c2ccc(F)cc2F)[C@@H]2CCCC=C12.
What is the InChIKey of (4S,4aS)-2-amino-4-(2,4-difluorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The InChIKey is NXLVZIFMMFJTLF-CXAGYDPISA-N. The full InChI is InChI=1S/C19H14F2N4/c20-11-5-6-14(16(21)7-11)17-13-4-2-1-3-12(13)15(8-22)18(25)19(17,9-23)10-24/h3,5-7,13,17H,1-2,4,25H2/t13-,17-/m1/s1.
What are the key properties of (4S,4aS)-2-amino-4-(2,4-difluorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
(4S,4aS)-2-amino-4-(2,4-difluorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile has a molecular weight of 336.35 g/mol, XLogP of 3.56, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS)-2-amino-4-(2,4-difluorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is sourced from PubChem (CID 691806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).