(2,2,2-trifluoroacetyl) (1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

C19H22F3NO3 — CID 146242394

IUPAC(2,2,2-trifluoroacetyl) (1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
SMILESC[C@]1(C(=O)OC(=O)C(F)(F)F)CCC[C@]2(C)c3cc(N)ccc3CC[C@@H]12
InChIInChI=1S/C19H22F3NO3/c1-17-8-3-9-18(2,15(24)26-16(25)19(20,21)22)14(17)7-5-11-4-6-12(23)10-13(11)17/h4,6,10,14H,3,5,7-9,23H2,1-2H3/t14-,17-,18+/m1/s1
InChIKeyBMCOZCZFCCLPQD-OLMNPRSZSA-N
MW369.38 g/mol
LogP3.91
Rot. Bonds1

About (2,2,2-trifluoroacetyl) (1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

(2,2,2-trifluoroacetyl) (1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (PubChem CID 146242394) has the molecular formula C19H22F3NO3 and a molecular weight of 369.38 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) (1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
PubChem CID146242394
Molecular FormulaC19H22F3NO3
Molecular Weight369.38 g/mol
Exact Mass369.16
IUPAC Name(2,2,2-trifluoroacetyl) (1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
SMILESC[C@]1(C(=O)OC(=O)C(F)(F)F)CCC[C@]2(C)c3cc(N)ccc3CC[C@@H]12
InChIInChI=1S/C19H22F3NO3/c1-17-8-3-9-18(2,15(24)26-16(25)19(20,21)22)14(17)7-5-11-4-6-12(23)10-13(11)17/h4,6,10,14H,3,5,7-9,23H2,1-2H3/t14-,17-,18+/m1/s1
InChIKeyBMCOZCZFCCLPQD-OLMNPRSZSA-N
XLogP3.91
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) (1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) (1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (CID 146242394) is (2,2,2-trifluoroacetyl) (1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) (1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) (1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is C[C@]1(C(=O)OC(=O)C(F)(F)F)CCC[C@]2(C)c3cc(N)ccc3CC[C@@H]12.
What is the InChIKey of (2,2,2-trifluoroacetyl) (1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The InChIKey is BMCOZCZFCCLPQD-OLMNPRSZSA-N. The full InChI is InChI=1S/C19H22F3NO3/c1-17-8-3-9-18(2,15(24)26-16(25)19(20,21)22)14(17)7-5-11-4-6-12(23)10-13(11)17/h4,6,10,14H,3,5,7-9,23H2,1-2H3/t14-,17-,18+/m1/s1.
What are the key properties of (2,2,2-trifluoroacetyl) (1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
(2,2,2-trifluoroacetyl) (1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate has a molecular weight of 369.38 g/mol, XLogP of 3.91, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) (1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 146242394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).