(7R,8aS,9S)-3-(difluoromethoxy)-N-ethyl-N,7-dimethyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-9-amine

C19H27F2NO — CID 174111834

IUPAC(7R,8aS,9S)-3-(difluoromethoxy)-N-ethyl-N,7-dimethyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-9-amine
SMILESCCN(C)[C@H]1Cc2ccc(OC(F)F)cc2C2CC[C@@H](C)C[C@@H]21
InChIInChI=1S/C19H27F2NO/c1-4-22(3)18-10-13-6-7-14(23-19(20)21)11-16(13)15-8-5-12(2)9-17(15)18/h6-7,11-12,15,17-19H,4-5,8-10H2,1-3H3/t12-,15?,17+,18+/m1/s1
InChIKeyVWZFGAAKGJVVSR-KLLLSUAQSA-N
MW323.43 g/mol
LogP4.68
Rot. Bonds4

About (7R,8aS,9S)-3-(difluoromethoxy)-N-ethyl-N,7-dimethyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-9-amine

(7R,8aS,9S)-3-(difluoromethoxy)-N-ethyl-N,7-dimethyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-9-amine (PubChem CID 174111834) has the molecular formula C19H27F2NO and a molecular weight of 323.43 g/mol. Its IUPAC name is (7R,8aS,9S)-3-(difluoromethoxy)-N-ethyl-N,7-dimethyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-9-amine.

Molecular Properties

Compound Name(7R,8aS,9S)-3-(difluoromethoxy)-N-ethyl-N,7-dimethyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-9-amine
PubChem CID174111834
Molecular FormulaC19H27F2NO
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Name(7R,8aS,9S)-3-(difluoromethoxy)-N-ethyl-N,7-dimethyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-9-amine
SMILESCCN(C)[C@H]1Cc2ccc(OC(F)F)cc2C2CC[C@@H](C)C[C@@H]21
InChIInChI=1S/C19H27F2NO/c1-4-22(3)18-10-13-6-7-14(23-19(20)21)11-16(13)15-8-5-12(2)9-17(15)18/h6-7,11-12,15,17-19H,4-5,8-10H2,1-3H3/t12-,15?,17+,18+/m1/s1
InChIKeyVWZFGAAKGJVVSR-KLLLSUAQSA-N
XLogP4.68
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (7R,8aS,9S)-3-(difluoromethoxy)-N-ethyl-N,7-dimethyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-9-amine with MolForge

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Related Compounds

3-(difluoromethoxy)-7-methyl-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 63822639
CID 174026640
CID 174026640
3-(difluoromethoxy)-N-ethyl-6,7-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 79726201
9-(difluoromethoxy)-4-methyl-1-propan-2-yl-1,2,3,4,5,6-hexahydro-2-benzazocine
CID 64688197
3-(difluoromethoxy)-6,7-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 79729855
1-tert-butyl-9-(difluoromethoxy)-4-methyl-1,2,3,4,5,6-hexahydro-2-benzazocine
CID 64688605
N-[[4-(difluoromethoxy)phenyl]methyl]-1-(3-methylcyclopentyl)methanamine
CID 107412126
6-(difluoromethoxy)-2-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
CID 139865265
ethyl N-iodo-N-[(9S)-3-methoxy-4b,5,6,7,8,8a,9,10-octahydrophenanthren-9-yl]carbamate
CID 126539914
6-methoxy-2-N-methyl-2-N-(4-methylcyclohexyl)-2,3-dihydro-1H-indene-1,2-diamine
CID 79370662
N-[[4-(difluoromethoxy)phenyl]-(3-methylcyclohexyl)methyl]ethanamine
CID 104992083
(3S,4S)-7-(difluoromethoxy)-4-methyl-3-(2-methylpropoxy)-3,4-dihydro-2H-chromene
CID 177207308

Frequently Asked Questions

What is the IUPAC name of (7R,8aS,9S)-3-(difluoromethoxy)-N-ethyl-N,7-dimethyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-9-amine?
The IUPAC name of (7R,8aS,9S)-3-(difluoromethoxy)-N-ethyl-N,7-dimethyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-9-amine (CID 174111834) is (7R,8aS,9S)-3-(difluoromethoxy)-N-ethyl-N,7-dimethyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-9-amine.
What is the SMILES notation for (7R,8aS,9S)-3-(difluoromethoxy)-N-ethyl-N,7-dimethyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-9-amine?
The canonical SMILES for (7R,8aS,9S)-3-(difluoromethoxy)-N-ethyl-N,7-dimethyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-9-amine is CCN(C)[C@H]1Cc2ccc(OC(F)F)cc2C2CC[C@@H](C)C[C@@H]21.
What is the InChIKey of (7R,8aS,9S)-3-(difluoromethoxy)-N-ethyl-N,7-dimethyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-9-amine?
The InChIKey is VWZFGAAKGJVVSR-KLLLSUAQSA-N. The full InChI is InChI=1S/C19H27F2NO/c1-4-22(3)18-10-13-6-7-14(23-19(20)21)11-16(13)15-8-5-12(2)9-17(15)18/h6-7,11-12,15,17-19H,4-5,8-10H2,1-3H3/t12-,15?,17+,18+/m1/s1.
What are the key properties of (7R,8aS,9S)-3-(difluoromethoxy)-N-ethyl-N,7-dimethyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-9-amine?
(7R,8aS,9S)-3-(difluoromethoxy)-N-ethyl-N,7-dimethyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-9-amine has a molecular weight of 323.43 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aS,9S)-3-(difluoromethoxy)-N-ethyl-N,7-dimethyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-9-amine is sourced from PubChem (CID 174111834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).