(4R,4aR)-2-amino-4-[2-(trifluoromethyl)phenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile

C20H15F3N4 — CID 1244032

IUPAC(4R,4aR)-2-amino-4-[2-(trifluoromethyl)phenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)[C@@H](c2ccccc2C(F)(F)F)[C@H]2CCCC=C12
InChIInChI=1S/C20H15F3N4/c21-20(22,23)16-8-4-3-7-14(16)17-13-6-2-1-5-12(13)15(9-24)18(27)19(17,10-25)11-26/h3-5,7-8,13,17H,1-2,6,27H2/t13-,17+/m0/s1
InChIKeyXCXFQVRCVFHXAL-SUMWQHHRSA-N
MW368.36 g/mol
LogP4.30
Rot. Bonds1

About (4R,4aR)-2-amino-4-[2-(trifluoromethyl)phenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile

(4R,4aR)-2-amino-4-[2-(trifluoromethyl)phenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (PubChem CID 1244032) has the molecular formula C20H15F3N4 and a molecular weight of 368.36 g/mol. Its IUPAC name is (4R,4aR)-2-amino-4-[2-(trifluoromethyl)phenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.

Molecular Properties

Compound Name(4R,4aR)-2-amino-4-[2-(trifluoromethyl)phenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
PubChem CID1244032
Molecular FormulaC20H15F3N4
Molecular Weight368.36 g/mol
Exact Mass368.12
IUPAC Name(4R,4aR)-2-amino-4-[2-(trifluoromethyl)phenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)[C@@H](c2ccccc2C(F)(F)F)[C@H]2CCCC=C12
InChIInChI=1S/C20H15F3N4/c21-20(22,23)16-8-4-3-7-14(16)17-13-6-2-1-5-12(13)15(9-24)18(27)19(17,10-25)11-26/h3-5,7-8,13,17H,1-2,6,27H2/t13-,17+/m0/s1
InChIKeyXCXFQVRCVFHXAL-SUMWQHHRSA-N
XLogP4.30
TPSA97.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 54.30
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 (4R,4aR)-2-amino-4-[2-(trifluoromethyl)phenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The IUPAC name of (4R,4aR)-2-amino-4-[2-(trifluoromethyl)phenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (CID 1244032) is (4R,4aR)-2-amino-4-[2-(trifluoromethyl)phenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.
What is the SMILES notation for (4R,4aR)-2-amino-4-[2-(trifluoromethyl)phenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The canonical SMILES for (4R,4aR)-2-amino-4-[2-(trifluoromethyl)phenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is N#CC1=C(N)C(C#N)(C#N)[C@@H](c2ccccc2C(F)(F)F)[C@H]2CCCC=C12.
What is the InChIKey of (4R,4aR)-2-amino-4-[2-(trifluoromethyl)phenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The InChIKey is XCXFQVRCVFHXAL-SUMWQHHRSA-N. The full InChI is InChI=1S/C20H15F3N4/c21-20(22,23)16-8-4-3-7-14(16)17-13-6-2-1-5-12(13)15(9-24)18(27)19(17,10-25)11-26/h3-5,7-8,13,17H,1-2,6,27H2/t13-,17+/m0/s1.
What are the key properties of (4R,4aR)-2-amino-4-[2-(trifluoromethyl)phenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
(4R,4aR)-2-amino-4-[2-(trifluoromethyl)phenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile has a molecular weight of 368.36 g/mol, XLogP of 4.30, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR)-2-amino-4-[2-(trifluoromethyl)phenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is sourced from PubChem (CID 1244032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).