N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)propyl]-1-phenylmethanimine

C23H28FNO — CID 7372839

IUPACN-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)propyl]-1-phenylmethanimine
SMILESCC1(C)C[C@@H]([C@H](CC/N=C/c2ccccc2)c2ccc(F)cc2)CCO1
InChIInChI=1S/C23H28FNO/c1-23(2)16-20(13-15-26-23)22(19-8-10-21(24)11-9-19)12-14-25-17-18-6-4-3-5-7-18/h3-11,17,20,22H,12-16H2,1-2H3/b25-17+/t20-,22+/m0/s1
InChIKeyWDBMCHUCIZNYQQ-IECMAEKMSA-N
MW353.48 g/mol
LogP5.62
Rot. Bonds6

About N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)propyl]-1-phenylmethanimine

N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)propyl]-1-phenylmethanimine (PubChem CID 7372839) has the molecular formula C23H28FNO and a molecular weight of 353.48 g/mol. Its IUPAC name is N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)propyl]-1-phenylmethanimine.

Molecular Properties

Compound NameN-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)propyl]-1-phenylmethanimine
PubChem CID7372839
Molecular FormulaC23H28FNO
Molecular Weight353.48 g/mol
Exact Mass353.22
IUPAC NameN-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)propyl]-1-phenylmethanimine
SMILESCC1(C)C[C@@H]([C@H](CC/N=C/c2ccccc2)c2ccc(F)cc2)CCO1
InChIInChI=1S/C23H28FNO/c1-23(2)16-20(13-15-26-23)22(19-8-10-21(24)11-9-19)12-14-25-17-18-6-4-3-5-7-18/h3-11,17,20,22H,12-16H2,1-2H3/b25-17+/t20-,22+/m0/s1
InChIKeyWDBMCHUCIZNYQQ-IECMAEKMSA-N
XLogP5.62
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.48
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(E)-[2-(4-Benzyl-2,2-dimethyloxan-4-YL)ethyl](phenylmethylidene)amine
CID 4311167
2-[2,2-dimethyl-4-(4-methylphenyl)tetrahydro-2H-pyran-4-yl]-N-[(E)-phenylmethylidene]ethanamine
CID 6620640
6-Ethoxy-3-(2-fluorophenyl)-2,3,4,5-tetrahydropyridine
CID 20190691
N-[6-(2,2-difluoro-2-phenylethoxy)hexyl]-1-phenylmethanimine
CID 89493055
(3S)-5-bromo-3-[(4-fluorophenyl)-(oxan-4-yl)methyl]-2,3-dihydropyridine
CID 122689841
(Z)-[3-(2,2-Dimethyloxan-4-YL)-3-(4-fluorophenyl)propyl](phenylmethylidene)amine
CID 3693308
N-[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)propyl]-1-phenylmethanimine
CID 7098368
N-[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)propyl]-1-phenylmethanimine
CID 7098369
N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)propyl]-1-phenylmethanimine
CID 7372837
N-[2-(4-benzyl-2-methylideneoxan-4-yl)ethyl]-1-phenylmethanimine
CID 89380498
N-[1-(2,6-dimethyloxan-4-yl)ethyl]-1,1-diphenylmethanimine
CID 126599319
N-[2-[(2S,4S)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]ethyl]-1-phenylmethanimine
CID 1764132

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)propyl]-1-phenylmethanimine?
The IUPAC name of N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)propyl]-1-phenylmethanimine (CID 7372839) is N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)propyl]-1-phenylmethanimine.
What is the SMILES notation for N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)propyl]-1-phenylmethanimine?
The canonical SMILES for N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)propyl]-1-phenylmethanimine is CC1(C)C[C@@H]([C@H](CC/N=C/c2ccccc2)c2ccc(F)cc2)CCO1.
What is the InChIKey of N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)propyl]-1-phenylmethanimine?
The InChIKey is WDBMCHUCIZNYQQ-IECMAEKMSA-N. The full InChI is InChI=1S/C23H28FNO/c1-23(2)16-20(13-15-26-23)22(19-8-10-21(24)11-9-19)12-14-25-17-18-6-4-3-5-7-18/h3-11,17,20,22H,12-16H2,1-2H3/b25-17+/t20-,22+/m0/s1.
What are the key properties of N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)propyl]-1-phenylmethanimine?
N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)propyl]-1-phenylmethanimine has a molecular weight of 353.48 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)propyl]-1-phenylmethanimine is sourced from PubChem (CID 7372839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).