N-(3-chloro-5-fluorophenyl)-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide

C16H21ClFNO2 — CID 53345260

IUPACN-(3-chloro-5-fluorophenyl)-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide
SMILESCC1(C)CC(O)CC(C)(C(=O)Nc2cc(F)cc(Cl)c2)C1
InChIInChI=1S/C16H21ClFNO2/c1-15(2)7-13(20)8-16(3,9-15)14(21)19-12-5-10(17)4-11(18)6-12/h4-6,13,20H,7-9H2,1-3H3,(H,19,21)
InChIKeyBKFBIWIGFWQFBE-UHFFFAOYSA-N
MW313.80 g/mol
LogP3.99
Rot. Bonds2

About N-(3-chloro-5-fluorophenyl)-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide

N-(3-chloro-5-fluorophenyl)-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide (PubChem CID 53345260) has the molecular formula C16H21ClFNO2 and a molecular weight of 313.80 g/mol. Its IUPAC name is N-(3-chloro-5-fluorophenyl)-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-5-fluorophenyl)-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide
PubChem CID53345260
Molecular FormulaC16H21ClFNO2
Molecular Weight313.80 g/mol
Exact Mass313.12
IUPAC NameN-(3-chloro-5-fluorophenyl)-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide
SMILESCC1(C)CC(O)CC(C)(C(=O)Nc2cc(F)cc(Cl)c2)C1
InChIInChI=1S/C16H21ClFNO2/c1-15(2)7-13(20)8-16(3,9-15)14(21)19-12-5-10(17)4-11(18)6-12/h4-6,13,20H,7-9H2,1-3H3,(H,19,21)
InChIKeyBKFBIWIGFWQFBE-UHFFFAOYSA-N
XLogP3.99
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.80
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-5-fluorophenyl)-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide?
The IUPAC name of N-(3-chloro-5-fluorophenyl)-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide (CID 53345260) is N-(3-chloro-5-fluorophenyl)-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide.
What is the SMILES notation for N-(3-chloro-5-fluorophenyl)-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide?
The canonical SMILES for N-(3-chloro-5-fluorophenyl)-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide is CC1(C)CC(O)CC(C)(C(=O)Nc2cc(F)cc(Cl)c2)C1.
What is the InChIKey of N-(3-chloro-5-fluorophenyl)-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide?
The InChIKey is BKFBIWIGFWQFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFNO2/c1-15(2)7-13(20)8-16(3,9-15)14(21)19-12-5-10(17)4-11(18)6-12/h4-6,13,20H,7-9H2,1-3H3,(H,19,21).
What are the key properties of N-(3-chloro-5-fluorophenyl)-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide?
N-(3-chloro-5-fluorophenyl)-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide has a molecular weight of 313.80 g/mol, XLogP of 3.99, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-5-fluorophenyl)-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide is sourced from PubChem (CID 53345260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).