cis-(1S,3R)-N-[3-(2-fluorophenyl)propyl]-3-hydroxycyclohexane-1-carboxamide

C16H22FNO2 — CID 91772167

IUPACcis-(1S,3R)-N-[3-(2-fluorophenyl)propyl]-3-hydroxycyclohexane-1-carboxamide
SMILESO=C(NCCCc1ccccc1F)[C@H]1CCC[C@@H](O)C1
InChIInChI=1S/C16H22FNO2/c17-15-9-2-1-5-12(15)7-4-10-18-16(20)13-6-3-8-14(19)11-13/h1-2,5,9,13-14,19H,3-4,6-8,10-11H2,(H,18,20)/t13-,14+/m0/s1
InChIKeyXALYFLCBZGLCKH-UONOGXRCSA-N
MW279.35 g/mol
LogP2.43
Rot. Bonds5

About cis-(1S,3R)-N-[3-(2-fluorophenyl)propyl]-3-hydroxycyclohexane-1-carboxamide

cis-(1S,3R)-N-[3-(2-fluorophenyl)propyl]-3-hydroxycyclohexane-1-carboxamide (PubChem CID 91772167) has the molecular formula C16H22FNO2 and a molecular weight of 279.35 g/mol. Its IUPAC name is cis-(1S,3R)-N-[3-(2-fluorophenyl)propyl]-3-hydroxycyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,3R)-N-[3-(2-fluorophenyl)propyl]-3-hydroxycyclohexane-1-carboxamide
PubChem CID91772167
Molecular FormulaC16H22FNO2
Molecular Weight279.35 g/mol
Exact Mass279.16
IUPAC Namecis-(1S,3R)-N-[3-(2-fluorophenyl)propyl]-3-hydroxycyclohexane-1-carboxamide
SMILESO=C(NCCCc1ccccc1F)[C@H]1CCC[C@@H](O)C1
InChIInChI=1S/C16H22FNO2/c17-15-9-2-1-5-12(15)7-4-10-18-16(20)13-6-3-8-14(19)11-13/h1-2,5,9,13-14,19H,3-4,6-8,10-11H2,(H,18,20)/t13-,14+/m0/s1
InChIKeyXALYFLCBZGLCKH-UONOGXRCSA-N
XLogP2.43
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-N-[3-(2-fluorophenyl)propyl]-3-hydroxycyclohexane-1-carboxamide?
The IUPAC name of cis-(1S,3R)-N-[3-(2-fluorophenyl)propyl]-3-hydroxycyclohexane-1-carboxamide (CID 91772167) is cis-(1S,3R)-N-[3-(2-fluorophenyl)propyl]-3-hydroxycyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1S,3R)-N-[3-(2-fluorophenyl)propyl]-3-hydroxycyclohexane-1-carboxamide?
The canonical SMILES for cis-(1S,3R)-N-[3-(2-fluorophenyl)propyl]-3-hydroxycyclohexane-1-carboxamide is O=C(NCCCc1ccccc1F)[C@H]1CCC[C@@H](O)C1.
What is the InChIKey of cis-(1S,3R)-N-[3-(2-fluorophenyl)propyl]-3-hydroxycyclohexane-1-carboxamide?
The InChIKey is XALYFLCBZGLCKH-UONOGXRCSA-N. The full InChI is InChI=1S/C16H22FNO2/c17-15-9-2-1-5-12(15)7-4-10-18-16(20)13-6-3-8-14(19)11-13/h1-2,5,9,13-14,19H,3-4,6-8,10-11H2,(H,18,20)/t13-,14+/m0/s1.
What are the key properties of cis-(1S,3R)-N-[3-(2-fluorophenyl)propyl]-3-hydroxycyclohexane-1-carboxamide?
cis-(1S,3R)-N-[3-(2-fluorophenyl)propyl]-3-hydroxycyclohexane-1-carboxamide has a molecular weight of 279.35 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-N-[3-(2-fluorophenyl)propyl]-3-hydroxycyclohexane-1-carboxamide is sourced from PubChem (CID 91772167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).