(4aR,8aR)-6,6-difluoro-4a,9,9-trimethyl-5,7,8,8a-tetrahydro-4H-benzo[f][1,2]benzoxazole

C14H19F2NO — CID 155617753

IUPAC(4aR,8aR)-6,6-difluoro-4a,9,9-trimethyl-5,7,8,8a-tetrahydro-4H-benzo[f][1,2]benzoxazole
SMILESCC1(C)c2oncc2C[C@]2(C)CC(F)(F)CC[C@@H]12
InChIInChI=1S/C14H19F2NO/c1-12(2)10-4-5-14(15,16)8-13(10,3)6-9-7-17-18-11(9)12/h7,10H,4-6,8H2,1-3H3/t10-,13+/m0/s1
InChIKeyUQDGVJFBABFARG-GXFFZTMASA-N
MW255.31 g/mol
LogP3.95
Rot. Bonds

About (4aR,8aR)-6,6-difluoro-4a,9,9-trimethyl-5,7,8,8a-tetrahydro-4H-benzo[f][1,2]benzoxazole

(4aR,8aR)-6,6-difluoro-4a,9,9-trimethyl-5,7,8,8a-tetrahydro-4H-benzo[f][1,2]benzoxazole (PubChem CID 155617753) has the molecular formula C14H19F2NO and a molecular weight of 255.31 g/mol. Its IUPAC name is (4aR,8aR)-6,6-difluoro-4a,9,9-trimethyl-5,7,8,8a-tetrahydro-4H-benzo[f][1,2]benzoxazole.

Molecular Properties

Compound Name(4aR,8aR)-6,6-difluoro-4a,9,9-trimethyl-5,7,8,8a-tetrahydro-4H-benzo[f][1,2]benzoxazole
PubChem CID155617753
Molecular FormulaC14H19F2NO
Molecular Weight255.31 g/mol
Exact Mass255.14
IUPAC Name(4aR,8aR)-6,6-difluoro-4a,9,9-trimethyl-5,7,8,8a-tetrahydro-4H-benzo[f][1,2]benzoxazole
SMILESCC1(C)c2oncc2C[C@]2(C)CC(F)(F)CC[C@@H]12
InChIInChI=1S/C14H19F2NO/c1-12(2)10-4-5-14(15,16)8-13(10,3)6-9-7-17-18-11(9)12/h7,10H,4-6,8H2,1-3H3/t10-,13+/m0/s1
InChIKeyUQDGVJFBABFARG-GXFFZTMASA-N
XLogP3.95
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4aR,8aR)-6,6-difluoro-4a,9,9-trimethyl-5,7,8,8a-tetrahydro-4H-benzo[f][1,2]benzoxazole with MolForge

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Related Compounds

Furazadrol
CID 137700159
Lupa-2,20(29)-dieno[2,3-b]isoxazol-28-oic amide
CID 76322209
28-Hydroxylupa-2,20(29)-dieno[2,3-d]isoxazole
CID 44592025
[(1R,2R,10R,13R,14R,17S,20S,21R,22R)-2,9,9,13,14-pentamethyl-20-propan-2-yl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl]methanol
CID 44592026
Oleana-2,12-dieno[2,3-d]isoxazol-28-oic acid
CID 45482885
(1R,2R,10R,13R,14R,17S,20R,21S)-N-hydroxy-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxamide
CID 155530595
Olean-12-en[2,3-d]isoxazole-28-oic acid methyl ester
CID 10719972
Lupa-2,20(29)-dieno[2,3-d]isoxazol-28-oic acid
CID 57385516
methyl (1R,2R,13R,14R,17S,20S)-2,9,9,13,14-pentamethyl-20-propan-2-yl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylate
CID 70686659
methyl (1R,2R,13R,14R,17S,20R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylate
CID 70686669
(1R,2R,13R,14R,17S,20S)-2,9,9,13,14-pentamethyl-20-propan-2-yl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid
CID 70688768
(1R,4R,5R,8R,16R,17R,20R,21R,22R)-4,5,9,9,16,23,23-heptamethyl-11,27-dioxa-12-azaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10(14),12-diene
CID 70692301

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-6,6-difluoro-4a,9,9-trimethyl-5,7,8,8a-tetrahydro-4H-benzo[f][1,2]benzoxazole?
The IUPAC name of (4aR,8aR)-6,6-difluoro-4a,9,9-trimethyl-5,7,8,8a-tetrahydro-4H-benzo[f][1,2]benzoxazole (CID 155617753) is (4aR,8aR)-6,6-difluoro-4a,9,9-trimethyl-5,7,8,8a-tetrahydro-4H-benzo[f][1,2]benzoxazole.
What is the SMILES notation for (4aR,8aR)-6,6-difluoro-4a,9,9-trimethyl-5,7,8,8a-tetrahydro-4H-benzo[f][1,2]benzoxazole?
The canonical SMILES for (4aR,8aR)-6,6-difluoro-4a,9,9-trimethyl-5,7,8,8a-tetrahydro-4H-benzo[f][1,2]benzoxazole is CC1(C)c2oncc2C[C@]2(C)CC(F)(F)CC[C@@H]12.
What is the InChIKey of (4aR,8aR)-6,6-difluoro-4a,9,9-trimethyl-5,7,8,8a-tetrahydro-4H-benzo[f][1,2]benzoxazole?
The InChIKey is UQDGVJFBABFARG-GXFFZTMASA-N. The full InChI is InChI=1S/C14H19F2NO/c1-12(2)10-4-5-14(15,16)8-13(10,3)6-9-7-17-18-11(9)12/h7,10H,4-6,8H2,1-3H3/t10-,13+/m0/s1.
What are the key properties of (4aR,8aR)-6,6-difluoro-4a,9,9-trimethyl-5,7,8,8a-tetrahydro-4H-benzo[f][1,2]benzoxazole?
(4aR,8aR)-6,6-difluoro-4a,9,9-trimethyl-5,7,8,8a-tetrahydro-4H-benzo[f][1,2]benzoxazole has a molecular weight of 255.31 g/mol, XLogP of 3.95, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-6,6-difluoro-4a,9,9-trimethyl-5,7,8,8a-tetrahydro-4H-benzo[f][1,2]benzoxazole is sourced from PubChem (CID 155617753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).