(1S,4aS,10aR)-4a-methyl-1-(trifluoromethyl)-2,3,4,9,10,10a-hexahydrophenanthren-1-ol

C16H19F3O — CID 11822169

IUPAC(1S,4aS,10aR)-4a-methyl-1-(trifluoromethyl)-2,3,4,9,10,10a-hexahydrophenanthren-1-ol
SMILESC[C@]12CCC[C@@](O)(C(F)(F)F)[C@@H]1CCc1ccccc12
InChIInChI=1S/C16H19F3O/c1-14-9-4-10-15(20,16(17,18)19)13(14)8-7-11-5-2-3-6-12(11)14/h2-3,5-6,13,20H,4,7-10H2,1H3/t13-,14-,15+/m1/s1
InChIKeySVXUSIAIBOVNLZ-KFWWJZLASA-N
MW284.32 g/mol
LogP3.98
Rot. Bonds

About (1S,4aS,10aR)-4a-methyl-1-(trifluoromethyl)-2,3,4,9,10,10a-hexahydrophenanthren-1-ol

(1S,4aS,10aR)-4a-methyl-1-(trifluoromethyl)-2,3,4,9,10,10a-hexahydrophenanthren-1-ol (PubChem CID 11822169) has the molecular formula C16H19F3O and a molecular weight of 284.32 g/mol. Its IUPAC name is (1S,4aS,10aR)-4a-methyl-1-(trifluoromethyl)-2,3,4,9,10,10a-hexahydrophenanthren-1-ol.

Molecular Properties

Compound Name(1S,4aS,10aR)-4a-methyl-1-(trifluoromethyl)-2,3,4,9,10,10a-hexahydrophenanthren-1-ol
PubChem CID11822169
Molecular FormulaC16H19F3O
Molecular Weight284.32 g/mol
Exact Mass284.14
IUPAC Name(1S,4aS,10aR)-4a-methyl-1-(trifluoromethyl)-2,3,4,9,10,10a-hexahydrophenanthren-1-ol
SMILESC[C@]12CCC[C@@](O)(C(F)(F)F)[C@@H]1CCc1ccccc12
InChIInChI=1S/C16H19F3O/c1-14-9-4-10-15(20,16(17,18)19)13(14)8-7-11-5-2-3-6-12(11)14/h2-3,5-6,13,20H,4,7-10H2,1H3/t13-,14-,15+/m1/s1
InChIKeySVXUSIAIBOVNLZ-KFWWJZLASA-N
XLogP3.98
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (1S,4aS,10aR)-4a-methyl-1-(trifluoromethyl)-2,3,4,9,10,10a-hexahydrophenanthren-1-ol with MolForge

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Related Compounds

(1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methanamine
CID 3733027
1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl chloride
CID 144508012
(4bR)-4b,8-dimethyl-8-(trifluoromethyl)-5,6,7,8a,9,10-hexahydrophenanthren-2-amine
CID 142943738
1,1,4a-trimethyl-4,9,10,10a-tetrahydrophenanthrene
CID 123682329
1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid
CID 11482317
(4bS,8aS)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-1-ol
CID 11075693
4,10b-dimethyl-1,2,3,4a,5,6-hexahydrobenzo[f]quinoline
CID 15555065
5-methyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol
CID 15751789
bis(7-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide);acetyl chloride;1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide;methane;phosphane;hydrate
CID 162050238
ethyl (1R,4aR,10aS)-1,4a-dimethyl-2-oxo-4,9,10,10a-tetrahydro-3H-phenanthrene-1-carboxylate
CID 15361598
methyl (1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;2,2,2-trifluoroacetic acid
CID 160513157
(1S)-6-(dibenzylamino)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 146256490

Frequently Asked Questions

What is the IUPAC name of (1S,4aS,10aR)-4a-methyl-1-(trifluoromethyl)-2,3,4,9,10,10a-hexahydrophenanthren-1-ol?
The IUPAC name of (1S,4aS,10aR)-4a-methyl-1-(trifluoromethyl)-2,3,4,9,10,10a-hexahydrophenanthren-1-ol (CID 11822169) is (1S,4aS,10aR)-4a-methyl-1-(trifluoromethyl)-2,3,4,9,10,10a-hexahydrophenanthren-1-ol.
What is the SMILES notation for (1S,4aS,10aR)-4a-methyl-1-(trifluoromethyl)-2,3,4,9,10,10a-hexahydrophenanthren-1-ol?
The canonical SMILES for (1S,4aS,10aR)-4a-methyl-1-(trifluoromethyl)-2,3,4,9,10,10a-hexahydrophenanthren-1-ol is C[C@]12CCC[C@@](O)(C(F)(F)F)[C@@H]1CCc1ccccc12.
What is the InChIKey of (1S,4aS,10aR)-4a-methyl-1-(trifluoromethyl)-2,3,4,9,10,10a-hexahydrophenanthren-1-ol?
The InChIKey is SVXUSIAIBOVNLZ-KFWWJZLASA-N. The full InChI is InChI=1S/C16H19F3O/c1-14-9-4-10-15(20,16(17,18)19)13(14)8-7-11-5-2-3-6-12(11)14/h2-3,5-6,13,20H,4,7-10H2,1H3/t13-,14-,15+/m1/s1.
What are the key properties of (1S,4aS,10aR)-4a-methyl-1-(trifluoromethyl)-2,3,4,9,10,10a-hexahydrophenanthren-1-ol?
(1S,4aS,10aR)-4a-methyl-1-(trifluoromethyl)-2,3,4,9,10,10a-hexahydrophenanthren-1-ol has a molecular weight of 284.32 g/mol, XLogP of 3.98, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,10aR)-4a-methyl-1-(trifluoromethyl)-2,3,4,9,10,10a-hexahydrophenanthren-1-ol is sourced from PubChem (CID 11822169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).