[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)propyl]azanium

C16H25FNO+ — CID 6934380

IUPAC[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)propyl]azanium
SMILESCC1(C)C[C@@H]([C@@H](CC[NH3+])c2ccc(F)cc2)CCO1
InChIInChI=1S/C16H24FNO/c1-16(2)11-13(8-10-19-16)15(7-9-18)12-3-5-14(17)6-4-12/h3-6,13,15H,7-11,18H2,1-2H3/p+1/t13-,15-/m0/s1
InChIKeyFBSHSKALOHEBCG-ZFWWWQNUSA-O
MW266.38 g/mol
LogP2.75
Rot. Bonds4

About [(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)propyl]azanium

[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)propyl]azanium (PubChem CID 6934380) has the molecular formula C16H25FNO+ and a molecular weight of 266.38 g/mol. Its IUPAC name is [(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)propyl]azanium.

Molecular Properties

Compound Name[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)propyl]azanium
PubChem CID6934380
Molecular FormulaC16H25FNO+
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)propyl]azanium
SMILESCC1(C)C[C@@H]([C@@H](CC[NH3+])c2ccc(F)cc2)CCO1
InChIInChI=1S/C16H24FNO/c1-16(2)11-13(8-10-19-16)15(7-9-18)12-3-5-14(17)6-4-12/h3-6,13,15H,7-11,18H2,1-2H3/p+1/t13-,15-/m0/s1
InChIKeyFBSHSKALOHEBCG-ZFWWWQNUSA-O
XLogP2.75
TPSA36.87 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]azanium
CID 6936972
[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]azanium
CID 6937612
3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)propanal
CID 88530292
(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propan-1-amine
CID 751685
N-[3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)propyl]-2-methyloxolane-2-carboxamide
CID 46954592
(3S)-N-[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-3-(4-fluorophenyl)-3-phenylpropanamide
CID 40817108
(3S)-N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-3-(4-fluorophenyl)-3-phenylpropanamide
CID 40817112
3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propan-1-amine;hydrochloride
CID 52993436
[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propyl]-[(4-methoxyphenyl)methyl]azanium
CID 7076927
(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenyl-N-[(1R)-1-phenylethyl]propan-1-amine
CID 7077870
(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]propan-1-amine
CID 7076924
N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-1-phenylmethanimine
CID 7358429

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)propyl]azanium?
The IUPAC name of [(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)propyl]azanium (CID 6934380) is [(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)propyl]azanium.
What is the SMILES notation for [(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)propyl]azanium?
The canonical SMILES for [(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)propyl]azanium is CC1(C)C[C@@H]([C@@H](CC[NH3+])c2ccc(F)cc2)CCO1.
What is the InChIKey of [(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)propyl]azanium?
The InChIKey is FBSHSKALOHEBCG-ZFWWWQNUSA-O. The full InChI is InChI=1S/C16H24FNO/c1-16(2)11-13(8-10-19-16)15(7-9-18)12-3-5-14(17)6-4-12/h3-6,13,15H,7-11,18H2,1-2H3/p+1/t13-,15-/m0/s1.
What are the key properties of [(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)propyl]azanium?
[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)propyl]azanium has a molecular weight of 266.38 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)propyl]azanium is sourced from PubChem (CID 6934380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).