N-[3-(1,1-difluoroethyl)-4-fluorophenyl]-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide

C18H24F3NO2 — CID 123916728

IUPACN-[3-(1,1-difluoroethyl)-4-fluorophenyl]-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide
SMILESCC1(C)CC(O)CC(C)(C(=O)Nc2ccc(F)c(C(C)(F)F)c2)C1
InChIInChI=1S/C18H24F3NO2/c1-16(2)8-12(23)9-17(3,10-16)15(24)22-11-5-6-14(19)13(7-11)18(4,20)21/h5-7,12,23H,8-10H2,1-4H3,(H,22,24)
InChIKeyZTSRJNYOPFYSIU-UHFFFAOYSA-N
MW343.39 g/mol
LogP4.45
Rot. Bonds3

About N-[3-(1,1-difluoroethyl)-4-fluorophenyl]-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide

N-[3-(1,1-difluoroethyl)-4-fluorophenyl]-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide (PubChem CID 123916728) has the molecular formula C18H24F3NO2 and a molecular weight of 343.39 g/mol. Its IUPAC name is N-[3-(1,1-difluoroethyl)-4-fluorophenyl]-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[3-(1,1-difluoroethyl)-4-fluorophenyl]-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide
PubChem CID123916728
Molecular FormulaC18H24F3NO2
Molecular Weight343.39 g/mol
Exact Mass343.18
IUPAC NameN-[3-(1,1-difluoroethyl)-4-fluorophenyl]-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide
SMILESCC1(C)CC(O)CC(C)(C(=O)Nc2ccc(F)c(C(C)(F)F)c2)C1
InChIInChI=1S/C18H24F3NO2/c1-16(2)8-12(23)9-17(3,10-16)15(24)22-11-5-6-14(19)13(7-11)18(4,20)21/h5-7,12,23H,8-10H2,1-4H3,(H,22,24)
InChIKeyZTSRJNYOPFYSIU-UHFFFAOYSA-N
XLogP4.45
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1-difluoroethyl)-4-fluorophenyl]-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide?
The IUPAC name of N-[3-(1,1-difluoroethyl)-4-fluorophenyl]-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide (CID 123916728) is N-[3-(1,1-difluoroethyl)-4-fluorophenyl]-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[3-(1,1-difluoroethyl)-4-fluorophenyl]-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide?
The canonical SMILES for N-[3-(1,1-difluoroethyl)-4-fluorophenyl]-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide is CC1(C)CC(O)CC(C)(C(=O)Nc2ccc(F)c(C(C)(F)F)c2)C1.
What is the InChIKey of N-[3-(1,1-difluoroethyl)-4-fluorophenyl]-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide?
The InChIKey is ZTSRJNYOPFYSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3NO2/c1-16(2)8-12(23)9-17(3,10-16)15(24)22-11-5-6-14(19)13(7-11)18(4,20)21/h5-7,12,23H,8-10H2,1-4H3,(H,22,24).
What are the key properties of N-[3-(1,1-difluoroethyl)-4-fluorophenyl]-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide?
N-[3-(1,1-difluoroethyl)-4-fluorophenyl]-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide has a molecular weight of 343.39 g/mol, XLogP of 4.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,1-difluoroethyl)-4-fluorophenyl]-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide is sourced from PubChem (CID 123916728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).