N-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2,3-dihydro-1,4-dioxine-5-carboxamide

C16H16F3NO3 — CID 99828587

IUPACN-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESO=C(NCC1(c2ccc(C(F)(F)F)cc2)CC1)C1=COCCO1
InChIInChI=1S/C16H16F3NO3/c17-16(18,19)12-3-1-11(2-4-12)15(5-6-15)10-20-14(21)13-9-22-7-8-23-13/h1-4,9H,5-8,10H2,(H,20,21)
InChIKeyAGVLUCLFJCLGDT-UHFFFAOYSA-N
MW327.30 g/mol
LogP2.74
Rot. Bonds4

About N-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2,3-dihydro-1,4-dioxine-5-carboxamide

N-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2,3-dihydro-1,4-dioxine-5-carboxamide (PubChem CID 99828587) has the molecular formula C16H16F3NO3 and a molecular weight of 327.30 g/mol. Its IUPAC name is N-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2,3-dihydro-1,4-dioxine-5-carboxamide.

Molecular Properties

Compound NameN-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
PubChem CID99828587
Molecular FormulaC16H16F3NO3
Molecular Weight327.30 g/mol
Exact Mass327.11
IUPAC NameN-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESO=C(NCC1(c2ccc(C(F)(F)F)cc2)CC1)C1=COCCO1
InChIInChI=1S/C16H16F3NO3/c17-16(18,19)12-3-1-11(2-4-12)15(5-6-15)10-20-14(21)13-9-22-7-8-23-13/h1-4,9H,5-8,10H2,(H,20,21)
InChIKeyAGVLUCLFJCLGDT-UHFFFAOYSA-N
XLogP2.74
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-4-(trifluoromethyl)benzamide
CID 42266020
N-[[1-(4-methoxyphenyl)cyclopropyl]methyl]-4-(trifluoromethyl)benzamide
CID 42265583
N-[[(4S)-4-phenyloxepan-4-yl]methyl]-4-(trifluoromethyl)benzamide
CID 95100724
3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[[4-[4-(trifluoromethyl)phenyl]oxan-4-yl]methyl]benzamide
CID 71487667
N-[(4-phenyloxan-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 71806730
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N'-[4-(trifluoromethyl)phenyl]oxamide
CID 27453183
N-(2,3-dihydro-1,4-dioxin-5-ylmethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 13088123
2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)acetic acid
CID 28789456
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
CID 60586891
N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-6-methyl-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 131915045
(3S)-N-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]methyl]oxolan-3-amine
CID 99823064
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]benzamide
CID 27450186

Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The IUPAC name of N-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2,3-dihydro-1,4-dioxine-5-carboxamide (CID 99828587) is N-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2,3-dihydro-1,4-dioxine-5-carboxamide.
What is the SMILES notation for N-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The canonical SMILES for N-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2,3-dihydro-1,4-dioxine-5-carboxamide is O=C(NCC1(c2ccc(C(F)(F)F)cc2)CC1)C1=COCCO1.
What is the InChIKey of N-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The InChIKey is AGVLUCLFJCLGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO3/c17-16(18,19)12-3-1-11(2-4-12)15(5-6-15)10-20-14(21)13-9-22-7-8-23-13/h1-4,9H,5-8,10H2,(H,20,21).
What are the key properties of N-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
N-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2,3-dihydro-1,4-dioxine-5-carboxamide has a molecular weight of 327.30 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2,3-dihydro-1,4-dioxine-5-carboxamide is sourced from PubChem (CID 99828587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).