4-[(3S)-3-ethyl-7-(trifluoromethyl)-4,5-dihydro-3H-azepin-2-yl]-3-fluorobenzaldehyde

C16H15F4NO — CID 163848687

IUPAC4-[(3S)-3-ethyl-7-(trifluoromethyl)-4,5-dihydro-3H-azepin-2-yl]-3-fluorobenzaldehyde
SMILESCC[C@H]1CCC=C(C(F)(F)F)N=C1c1ccc(C=O)cc1F
InChIInChI=1S/C16H15F4NO/c1-2-11-4-3-5-14(16(18,19)20)21-15(11)12-7-6-10(9-22)8-13(12)17/h5-9,11H,2-4H2,1H3/t11-/m0/s1
InChIKeyOSKUPWYAUOZLDU-NSHDSACASA-N
MW313.29 g/mol
LogP4.69
Rot. Bonds3

About 4-[(3S)-3-ethyl-7-(trifluoromethyl)-4,5-dihydro-3H-azepin-2-yl]-3-fluorobenzaldehyde

4-[(3S)-3-ethyl-7-(trifluoromethyl)-4,5-dihydro-3H-azepin-2-yl]-3-fluorobenzaldehyde (PubChem CID 163848687) has the molecular formula C16H15F4NO and a molecular weight of 313.29 g/mol. Its IUPAC name is 4-[(3S)-3-ethyl-7-(trifluoromethyl)-4,5-dihydro-3H-azepin-2-yl]-3-fluorobenzaldehyde.

Molecular Properties

Compound Name4-[(3S)-3-ethyl-7-(trifluoromethyl)-4,5-dihydro-3H-azepin-2-yl]-3-fluorobenzaldehyde
PubChem CID163848687
Molecular FormulaC16H15F4NO
Molecular Weight313.29 g/mol
Exact Mass313.11
IUPAC Name4-[(3S)-3-ethyl-7-(trifluoromethyl)-4,5-dihydro-3H-azepin-2-yl]-3-fluorobenzaldehyde
SMILESCC[C@H]1CCC=C(C(F)(F)F)N=C1c1ccc(C=O)cc1F
InChIInChI=1S/C16H15F4NO/c1-2-11-4-3-5-14(16(18,19)20)21-15(11)12-7-6-10(9-22)8-13(12)17/h5-9,11H,2-4H2,1H3/t11-/m0/s1
InChIKeyOSKUPWYAUOZLDU-NSHDSACASA-N
XLogP4.69
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.29
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-ethyl-7-(trifluoromethyl)-4,5-dihydro-3H-azepin-2-yl]-3-fluorobenzaldehyde?
The IUPAC name of 4-[(3S)-3-ethyl-7-(trifluoromethyl)-4,5-dihydro-3H-azepin-2-yl]-3-fluorobenzaldehyde (CID 163848687) is 4-[(3S)-3-ethyl-7-(trifluoromethyl)-4,5-dihydro-3H-azepin-2-yl]-3-fluorobenzaldehyde.
What is the SMILES notation for 4-[(3S)-3-ethyl-7-(trifluoromethyl)-4,5-dihydro-3H-azepin-2-yl]-3-fluorobenzaldehyde?
The canonical SMILES for 4-[(3S)-3-ethyl-7-(trifluoromethyl)-4,5-dihydro-3H-azepin-2-yl]-3-fluorobenzaldehyde is CC[C@H]1CCC=C(C(F)(F)F)N=C1c1ccc(C=O)cc1F.
What is the InChIKey of 4-[(3S)-3-ethyl-7-(trifluoromethyl)-4,5-dihydro-3H-azepin-2-yl]-3-fluorobenzaldehyde?
The InChIKey is OSKUPWYAUOZLDU-NSHDSACASA-N. The full InChI is InChI=1S/C16H15F4NO/c1-2-11-4-3-5-14(16(18,19)20)21-15(11)12-7-6-10(9-22)8-13(12)17/h5-9,11H,2-4H2,1H3/t11-/m0/s1.
What are the key properties of 4-[(3S)-3-ethyl-7-(trifluoromethyl)-4,5-dihydro-3H-azepin-2-yl]-3-fluorobenzaldehyde?
4-[(3S)-3-ethyl-7-(trifluoromethyl)-4,5-dihydro-3H-azepin-2-yl]-3-fluorobenzaldehyde has a molecular weight of 313.29 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-ethyl-7-(trifluoromethyl)-4,5-dihydro-3H-azepin-2-yl]-3-fluorobenzaldehyde is sourced from PubChem (CID 163848687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).