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

C14H17ClFNO2 — CID 91761945

IUPACcis-(1S,3R)-N-[(3-chloro-2-fluorophenyl)methyl]-3-hydroxycyclohexane-1-carboxamide
SMILESO=C(NCc1cccc(Cl)c1F)[C@H]1CCC[C@@H](O)C1
InChIInChI=1S/C14H17ClFNO2/c15-12-6-2-4-10(13(12)16)8-17-14(19)9-3-1-5-11(18)7-9/h2,4,6,9,11,18H,1,3,5,7-8H2,(H,17,19)/t9-,11+/m0/s1
InChIKeyJJOGJDROLZBTIT-GXSJLCMTSA-N
MW285.75 g/mol
LogP2.65
Rot. Bonds3

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

cis-(1S,3R)-N-[(3-chloro-2-fluorophenyl)methyl]-3-hydroxycyclohexane-1-carboxamide (PubChem CID 91761945) has the molecular formula C14H17ClFNO2 and a molecular weight of 285.75 g/mol. Its IUPAC name is cis-(1S,3R)-N-[(3-chloro-2-fluorophenyl)methyl]-3-hydroxycyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,3R)-N-[(3-chloro-2-fluorophenyl)methyl]-3-hydroxycyclohexane-1-carboxamide
PubChem CID91761945
Molecular FormulaC14H17ClFNO2
Molecular Weight285.75 g/mol
Exact Mass285.09
IUPAC Namecis-(1S,3R)-N-[(3-chloro-2-fluorophenyl)methyl]-3-hydroxycyclohexane-1-carboxamide
SMILESO=C(NCc1cccc(Cl)c1F)[C@H]1CCC[C@@H](O)C1
InChIInChI=1S/C14H17ClFNO2/c15-12-6-2-4-10(13(12)16)8-17-14(19)9-3-1-5-11(18)7-9/h2,4,6,9,11,18H,1,3,5,7-8H2,(H,17,19)/t9-,11+/m0/s1
InChIKeyJJOGJDROLZBTIT-GXSJLCMTSA-N
XLogP2.65
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.75
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-N-[(3-chloro-2-fluorophenyl)methyl]-3-hydroxycyclohexane-1-carboxamide?
The IUPAC name of cis-(1S,3R)-N-[(3-chloro-2-fluorophenyl)methyl]-3-hydroxycyclohexane-1-carboxamide (CID 91761945) is cis-(1S,3R)-N-[(3-chloro-2-fluorophenyl)methyl]-3-hydroxycyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1S,3R)-N-[(3-chloro-2-fluorophenyl)methyl]-3-hydroxycyclohexane-1-carboxamide?
The canonical SMILES for cis-(1S,3R)-N-[(3-chloro-2-fluorophenyl)methyl]-3-hydroxycyclohexane-1-carboxamide is O=C(NCc1cccc(Cl)c1F)[C@H]1CCC[C@@H](O)C1.
What is the InChIKey of cis-(1S,3R)-N-[(3-chloro-2-fluorophenyl)methyl]-3-hydroxycyclohexane-1-carboxamide?
The InChIKey is JJOGJDROLZBTIT-GXSJLCMTSA-N. The full InChI is InChI=1S/C14H17ClFNO2/c15-12-6-2-4-10(13(12)16)8-17-14(19)9-3-1-5-11(18)7-9/h2,4,6,9,11,18H,1,3,5,7-8H2,(H,17,19)/t9-,11+/m0/s1.
What are the key properties of cis-(1S,3R)-N-[(3-chloro-2-fluorophenyl)methyl]-3-hydroxycyclohexane-1-carboxamide?
cis-(1S,3R)-N-[(3-chloro-2-fluorophenyl)methyl]-3-hydroxycyclohexane-1-carboxamide has a molecular weight of 285.75 g/mol, XLogP of 2.65, 3 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-chloro-2-fluorophenyl)methyl]-3-hydroxycyclohexane-1-carboxamide is sourced from PubChem (CID 91761945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).