(4bR)-4b,8-dimethyl-8-(trifluoromethyl)-5,6,7,8a,9,10-hexahydrophenanthren-2-amine

C17H22F3N — CID 142943738

IUPAC(4bR)-4b,8-dimethyl-8-(trifluoromethyl)-5,6,7,8a,9,10-hexahydrophenanthren-2-amine
SMILESCC1(C(F)(F)F)CCC[C@@]2(C)c3ccc(N)cc3CCC12
InChIInChI=1S/C17H22F3N/c1-15-8-3-9-16(2,17(18,19)20)14(15)7-4-11-10-12(21)5-6-13(11)15/h5-6,10,14H,3-4,7-9,21H2,1-2H3/t14?,15-,16?/m0/s1
InChIKeyAAQJQOCKVVRENN-PCKAHOCUSA-N
MW297.36 g/mol
LogP4.84
Rot. Bonds

About (4bR)-4b,8-dimethyl-8-(trifluoromethyl)-5,6,7,8a,9,10-hexahydrophenanthren-2-amine

(4bR)-4b,8-dimethyl-8-(trifluoromethyl)-5,6,7,8a,9,10-hexahydrophenanthren-2-amine (PubChem CID 142943738) has the molecular formula C17H22F3N and a molecular weight of 297.36 g/mol. Its IUPAC name is (4bR)-4b,8-dimethyl-8-(trifluoromethyl)-5,6,7,8a,9,10-hexahydrophenanthren-2-amine.

Molecular Properties

Compound Name(4bR)-4b,8-dimethyl-8-(trifluoromethyl)-5,6,7,8a,9,10-hexahydrophenanthren-2-amine
PubChem CID142943738
Molecular FormulaC17H22F3N
Molecular Weight297.36 g/mol
Exact Mass297.17
IUPAC Name(4bR)-4b,8-dimethyl-8-(trifluoromethyl)-5,6,7,8a,9,10-hexahydrophenanthren-2-amine
SMILESCC1(C(F)(F)F)CCC[C@@]2(C)c3ccc(N)cc3CCC12
InChIInChI=1S/C17H22F3N/c1-15-8-3-9-16(2,17(18,19)20)14(15)7-4-11-10-12(21)5-6-13(11)15/h5-6,10,14H,3-4,7-9,21H2,1-2H3/t14?,15-,16?/m0/s1
InChIKeyAAQJQOCKVVRENN-PCKAHOCUSA-N
XLogP4.84
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4b,8-dimethyl-2-propan-2-yl-8-(trifluoromethyl)-5,6,7,8a,9,10-hexahydrophenanthrene-3-carboxylic acid
CID 162545241
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,4aS,10aR)-4a-methyl-1-(trifluoromethyl)-2,3,4,9,10,10a-hexahydrophenanthren-1-ol
CID 11822169
(1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
CID 146242357
(1S,4aS)-7-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 73330747
ethyl 4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-2-carboxylate
CID 142943737
[(1R,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine
CID 7067285
1,4a-dimethyl-7-(2-methylpropanoyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
CID 11484239
5-amino-1-cyclopropyl-2,3-dihydroinden-1-ol
CID 80562646
[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine;hydrobromide
CID 170850302
7-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
CID 11335200
[(1S)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-[(1S)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-dimethylazanium;ethane
CID 153362611

Frequently Asked Questions

What is the IUPAC name of (4bR)-4b,8-dimethyl-8-(trifluoromethyl)-5,6,7,8a,9,10-hexahydrophenanthren-2-amine?
The IUPAC name of (4bR)-4b,8-dimethyl-8-(trifluoromethyl)-5,6,7,8a,9,10-hexahydrophenanthren-2-amine (CID 142943738) is (4bR)-4b,8-dimethyl-8-(trifluoromethyl)-5,6,7,8a,9,10-hexahydrophenanthren-2-amine.
What is the SMILES notation for (4bR)-4b,8-dimethyl-8-(trifluoromethyl)-5,6,7,8a,9,10-hexahydrophenanthren-2-amine?
The canonical SMILES for (4bR)-4b,8-dimethyl-8-(trifluoromethyl)-5,6,7,8a,9,10-hexahydrophenanthren-2-amine is CC1(C(F)(F)F)CCC[C@@]2(C)c3ccc(N)cc3CCC12.
What is the InChIKey of (4bR)-4b,8-dimethyl-8-(trifluoromethyl)-5,6,7,8a,9,10-hexahydrophenanthren-2-amine?
The InChIKey is AAQJQOCKVVRENN-PCKAHOCUSA-N. The full InChI is InChI=1S/C17H22F3N/c1-15-8-3-9-16(2,17(18,19)20)14(15)7-4-11-10-12(21)5-6-13(11)15/h5-6,10,14H,3-4,7-9,21H2,1-2H3/t14?,15-,16?/m0/s1.
What are the key properties of (4bR)-4b,8-dimethyl-8-(trifluoromethyl)-5,6,7,8a,9,10-hexahydrophenanthren-2-amine?
(4bR)-4b,8-dimethyl-8-(trifluoromethyl)-5,6,7,8a,9,10-hexahydrophenanthren-2-amine has a molecular weight of 297.36 g/mol, XLogP of 4.84, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4bR)-4b,8-dimethyl-8-(trifluoromethyl)-5,6,7,8a,9,10-hexahydrophenanthren-2-amine is sourced from PubChem (CID 142943738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).