N-[(R)-cyclopropyl-[3,6-difluoro-5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]acetamide

C14H16F5NO — CID 138466262

IUPACN-[(R)-cyclopropyl-[3,6-difluoro-5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]acetamide
SMILESCC(=O)N[C@@H](C1=CC(F)=C(C(F)(F)F)C(C)C1F)C1CC1
InChIInChI=1S/C14H16F5NO/c1-6-11(14(17,18)19)10(15)5-9(12(6)16)13(8-3-4-8)20-7(2)21/h5-6,8,12-13H,3-4H2,1-2H3,(H,20,21)/t6?,12?,13-/m1/s1
InChIKeyDCEMIXRYBKHZRF-YLXCEPEHSA-N
MW309.28 g/mol
LogP3.60
Rot. Bonds3

About N-[(R)-cyclopropyl-[3,6-difluoro-5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]acetamide

N-[(R)-cyclopropyl-[3,6-difluoro-5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]acetamide (PubChem CID 138466262) has the molecular formula C14H16F5NO and a molecular weight of 309.28 g/mol. Its IUPAC name is N-[(R)-cyclopropyl-[3,6-difluoro-5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[(R)-cyclopropyl-[3,6-difluoro-5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]acetamide
PubChem CID138466262
Molecular FormulaC14H16F5NO
Molecular Weight309.28 g/mol
Exact Mass309.12
IUPAC NameN-[(R)-cyclopropyl-[3,6-difluoro-5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]acetamide
SMILESCC(=O)N[C@@H](C1=CC(F)=C(C(F)(F)F)C(C)C1F)C1CC1
InChIInChI=1S/C14H16F5NO/c1-6-11(14(17,18)19)10(15)5-9(12(6)16)13(8-3-4-8)20-7(2)21/h5-6,8,12-13H,3-4H2,1-2H3,(H,20,21)/t6?,12?,13-/m1/s1
InChIKeyDCEMIXRYBKHZRF-YLXCEPEHSA-N
XLogP3.60
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[(R)-cyclopropyl-[3,6-difluoro-5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]acetamide?
The IUPAC name of N-[(R)-cyclopropyl-[3,6-difluoro-5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]acetamide (CID 138466262) is N-[(R)-cyclopropyl-[3,6-difluoro-5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]acetamide.
What is the SMILES notation for N-[(R)-cyclopropyl-[3,6-difluoro-5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]acetamide?
The canonical SMILES for N-[(R)-cyclopropyl-[3,6-difluoro-5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]acetamide is CC(=O)N[C@@H](C1=CC(F)=C(C(F)(F)F)C(C)C1F)C1CC1.
What is the InChIKey of N-[(R)-cyclopropyl-[3,6-difluoro-5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]acetamide?
The InChIKey is DCEMIXRYBKHZRF-YLXCEPEHSA-N. The full InChI is InChI=1S/C14H16F5NO/c1-6-11(14(17,18)19)10(15)5-9(12(6)16)13(8-3-4-8)20-7(2)21/h5-6,8,12-13H,3-4H2,1-2H3,(H,20,21)/t6?,12?,13-/m1/s1.
What are the key properties of N-[(R)-cyclopropyl-[3,6-difluoro-5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]acetamide?
N-[(R)-cyclopropyl-[3,6-difluoro-5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]acetamide has a molecular weight of 309.28 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-cyclopropyl-[3,6-difluoro-5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]acetamide is sourced from PubChem (CID 138466262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).