(3S,4R)-6-[(4-fluorophenyl)methylamino]-2,2-dimethyl-4-propan-2-yloxy-3,4-dihydrochromen-3-ol

C21H26FNO3 — CID 102270302

IUPAC(3S,4R)-6-[(4-fluorophenyl)methylamino]-2,2-dimethyl-4-propan-2-yloxy-3,4-dihydrochromen-3-ol
SMILESCC(C)O[C@@H]1c2cc(NCc3ccc(F)cc3)ccc2OC(C)(C)[C@H]1O
InChIInChI=1S/C21H26FNO3/c1-13(2)25-19-17-11-16(23-12-14-5-7-15(22)8-6-14)9-10-18(17)26-21(3,4)20(19)24/h5-11,13,19-20,23-24H,12H2,1-4H3/t19-,20+/m1/s1
InChIKeyNGDWTAIBZSLPQE-UXHICEINSA-N
MW359.44 g/mol
LogP4.44
Rot. Bonds5

About (3S,4R)-6-[(4-fluorophenyl)methylamino]-2,2-dimethyl-4-propan-2-yloxy-3,4-dihydrochromen-3-ol

(3S,4R)-6-[(4-fluorophenyl)methylamino]-2,2-dimethyl-4-propan-2-yloxy-3,4-dihydrochromen-3-ol (PubChem CID 102270302) has the molecular formula C21H26FNO3 and a molecular weight of 359.44 g/mol. Its IUPAC name is (3S,4R)-6-[(4-fluorophenyl)methylamino]-2,2-dimethyl-4-propan-2-yloxy-3,4-dihydrochromen-3-ol.

Molecular Properties

Compound Name(3S,4R)-6-[(4-fluorophenyl)methylamino]-2,2-dimethyl-4-propan-2-yloxy-3,4-dihydrochromen-3-ol
PubChem CID102270302
Molecular FormulaC21H26FNO3
Molecular Weight359.44 g/mol
Exact Mass359.19
IUPAC Name(3S,4R)-6-[(4-fluorophenyl)methylamino]-2,2-dimethyl-4-propan-2-yloxy-3,4-dihydrochromen-3-ol
SMILESCC(C)O[C@@H]1c2cc(NCc3ccc(F)cc3)ccc2OC(C)(C)[C@H]1O
InChIInChI=1S/C21H26FNO3/c1-13(2)25-19-17-11-16(23-12-14-5-7-15(22)8-6-14)9-10-18(17)26-21(3,4)20(19)24/h5-11,13,19-20,23-24H,12H2,1-4H3/t19-,20+/m1/s1
InChIKeyNGDWTAIBZSLPQE-UXHICEINSA-N
XLogP4.44
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[(4-fluorophenyl)methyl]-2,2-dimethyl-4-propan-2-yloxy-3-prop-2-ynoxy-3,4-dihydrochromen-6-amine
CID 20804706
3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-4-propan-2-yloxy-3,4-dihydrochromen-6-amine
CID 20803464
N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-(naphthalen-2-ylmethoxy)-4-propan-2-yloxy-3,4-dihydrochromen-6-amine
CID 20804702
2,2-dimethyl-3-[(4-methylphenyl)methoxy]-N-[(4-methylphenyl)methyl]-4-propan-2-yloxy-3,4-dihydrochromen-6-amine
CID 20804372
N-benzyl-2,2-dimethyl-3-phenylmethoxy-4-propan-2-yloxy-3,4-dihydrochromen-6-amine
CID 20804760
4-ethoxy-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-prop-2-enoxy-3,4-dihydrochromen-6-amine
CID 20803646
[6-(benzylamino)-2,2-dimethyl-4-propan-2-yloxy-3,4-dihydrochromen-3-yl] benzoate
CID 20804579
4-butoxy-N-[(4-tert-butylphenyl)methyl]-3-[(4-fluorophenyl)methoxy]-2,2-dimethyl-3,4-dihydrochromen-6-amine
CID 20804145
4-ethoxy-3-[(3-fluorophenyl)methoxy]-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine
CID 20804270
[2,2-dimethyl-6-(methylamino)-4-propan-2-yloxy-3,4-dihydrochromen-3-yl] 4-fluorobenzoate
CID 20804375
N-benzyl-4-butoxy-3-[(4-fluorophenyl)methoxy]-2,2-dimethyl-3,4-dihydrochromen-6-amine
CID 20804802
3-[(2-chlorophenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-4-propan-2-yloxy-3,4-dihydrochromen-6-amine
CID 20803399

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-6-[(4-fluorophenyl)methylamino]-2,2-dimethyl-4-propan-2-yloxy-3,4-dihydrochromen-3-ol?
The IUPAC name of (3S,4R)-6-[(4-fluorophenyl)methylamino]-2,2-dimethyl-4-propan-2-yloxy-3,4-dihydrochromen-3-ol (CID 102270302) is (3S,4R)-6-[(4-fluorophenyl)methylamino]-2,2-dimethyl-4-propan-2-yloxy-3,4-dihydrochromen-3-ol.
What is the SMILES notation for (3S,4R)-6-[(4-fluorophenyl)methylamino]-2,2-dimethyl-4-propan-2-yloxy-3,4-dihydrochromen-3-ol?
The canonical SMILES for (3S,4R)-6-[(4-fluorophenyl)methylamino]-2,2-dimethyl-4-propan-2-yloxy-3,4-dihydrochromen-3-ol is CC(C)O[C@@H]1c2cc(NCc3ccc(F)cc3)ccc2OC(C)(C)[C@H]1O.
What is the InChIKey of (3S,4R)-6-[(4-fluorophenyl)methylamino]-2,2-dimethyl-4-propan-2-yloxy-3,4-dihydrochromen-3-ol?
The InChIKey is NGDWTAIBZSLPQE-UXHICEINSA-N. The full InChI is InChI=1S/C21H26FNO3/c1-13(2)25-19-17-11-16(23-12-14-5-7-15(22)8-6-14)9-10-18(17)26-21(3,4)20(19)24/h5-11,13,19-20,23-24H,12H2,1-4H3/t19-,20+/m1/s1.
What are the key properties of (3S,4R)-6-[(4-fluorophenyl)methylamino]-2,2-dimethyl-4-propan-2-yloxy-3,4-dihydrochromen-3-ol?
(3S,4R)-6-[(4-fluorophenyl)methylamino]-2,2-dimethyl-4-propan-2-yloxy-3,4-dihydrochromen-3-ol has a molecular weight of 359.44 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-6-[(4-fluorophenyl)methylamino]-2,2-dimethyl-4-propan-2-yloxy-3,4-dihydrochromen-3-ol is sourced from PubChem (CID 102270302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).