(3aS,4R,5R,6S,7aS)-N-ethyl-6-(fluoromethyl)-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine

C24H29FN2O3 — CID 71152529

IUPAC(3aS,4R,5R,6S,7aS)-N-ethyl-6-(fluoromethyl)-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine
SMILESCCNC1=N[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)C(CF)C[C@@H]2O1
InChIInChI=1S/C24H29FN2O3/c1-2-26-24-27-21-20(30-24)13-19(14-25)22(28-15-17-9-5-3-6-10-17)23(21)29-16-18-11-7-4-8-12-18/h3-12,19-23H,2,13-16H2,1H3,(H,26,27)/t19?,20-,21-,22+,23+/m0/s1
InChIKeyTWRHDQQRGJBZCQ-BJHAUBCZSA-N
MW412.51 g/mol
LogP3.88
Rot. Bonds8

About (3aS,4R,5R,6S,7aS)-N-ethyl-6-(fluoromethyl)-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine

(3aS,4R,5R,6S,7aS)-N-ethyl-6-(fluoromethyl)-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine (PubChem CID 71152529) has the molecular formula C24H29FN2O3 and a molecular weight of 412.51 g/mol. Its IUPAC name is (3aS,4R,5R,6S,7aS)-N-ethyl-6-(fluoromethyl)-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name(3aS,4R,5R,6S,7aS)-N-ethyl-6-(fluoromethyl)-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine
PubChem CID71152529
Molecular FormulaC24H29FN2O3
Molecular Weight412.51 g/mol
Exact Mass412.22
IUPAC Name(3aS,4R,5R,6S,7aS)-N-ethyl-6-(fluoromethyl)-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine
SMILESCCNC1=N[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)C(CF)C[C@@H]2O1
InChIInChI=1S/C24H29FN2O3/c1-2-26-24-27-21-20(30-24)13-19(14-25)22(28-15-17-9-5-3-6-10-17)23(21)29-16-18-11-7-4-8-12-18/h3-12,19-23H,2,13-16H2,1H3,(H,26,27)/t19?,20-,21-,22+,23+/m0/s1
InChIKeyTWRHDQQRGJBZCQ-BJHAUBCZSA-N
XLogP3.88
TPSA52.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,4R,5R,6S,7aS)-N-ethyl-6-(fluoromethyl)-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine with MolForge

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Related Compounds

methyl (3aS,4R,5R,6S,7aS)-2-(dimethylamino)-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylate
CID 90282720
iodo (3aS,4R,5R,6S,7aS)-2-(dimethylamino)-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylate
CID 144532332
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
[(1S,2S,3R,5S)-2-phenylmethoxy-6-oxabicyclo[3.1.0]hexan-3-yl]methyl acetate
CID 11129110
[(2R,5S)-2,3,4,5,6-pentamethylcyclohexyl]oxymethylbenzene
CID 58078794
(4-phenylmethoxycyclopent-2-en-1-yl)oxymethylbenzene
CID 14593673
3-phenylmethoxy-6-oxabicyclo[3.1.0]hexane
CID 12882576
(5S)-3-phenylmethoxy-6-oxabicyclo[3.1.0]hexane
CID 122657901
(3aS,4S,7aR)-2-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-4-ol
CID 10394789
(1R,5S,6R,8S)-6,7,8,9-tetrakis(phenylmethoxy)-2,4-dioxabicyclo[3.3.1]nonane
CID 10626542
(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-ol
CID 141137019
[(1R,2R,3R,4R)-4-methoxy-2,3-bis(phenylmethoxy)cyclopentyl]methoxymethylbenzene
CID 101171372

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5R,6S,7aS)-N-ethyl-6-(fluoromethyl)-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine?
The IUPAC name of (3aS,4R,5R,6S,7aS)-N-ethyl-6-(fluoromethyl)-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine (CID 71152529) is (3aS,4R,5R,6S,7aS)-N-ethyl-6-(fluoromethyl)-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine.
What is the SMILES notation for (3aS,4R,5R,6S,7aS)-N-ethyl-6-(fluoromethyl)-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine?
The canonical SMILES for (3aS,4R,5R,6S,7aS)-N-ethyl-6-(fluoromethyl)-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine is CCNC1=N[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)C(CF)C[C@@H]2O1.
What is the InChIKey of (3aS,4R,5R,6S,7aS)-N-ethyl-6-(fluoromethyl)-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine?
The InChIKey is TWRHDQQRGJBZCQ-BJHAUBCZSA-N. The full InChI is InChI=1S/C24H29FN2O3/c1-2-26-24-27-21-20(30-24)13-19(14-25)22(28-15-17-9-5-3-6-10-17)23(21)29-16-18-11-7-4-8-12-18/h3-12,19-23H,2,13-16H2,1H3,(H,26,27)/t19?,20-,21-,22+,23+/m0/s1.
What are the key properties of (3aS,4R,5R,6S,7aS)-N-ethyl-6-(fluoromethyl)-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine?
(3aS,4R,5R,6S,7aS)-N-ethyl-6-(fluoromethyl)-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine has a molecular weight of 412.51 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5R,6S,7aS)-N-ethyl-6-(fluoromethyl)-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine is sourced from PubChem (CID 71152529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).