trans-(1R,2S)-1-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)cyclopropane-1-carboxamide

C13H14F3NO3 — CID 102375858

IUPACtrans-(1R,2S)-1-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESCOc1ccc([C@@]2(C(N)=O)C[C@@H]2C(F)(F)F)cc1OC
InChIInChI=1S/C13H14F3NO3/c1-19-8-4-3-7(5-9(8)20-2)12(11(17)18)6-10(12)13(14,15)16/h3-5,10H,6H2,1-2H3,(H2,17,18)/t10-,12-/m0/s1
InChIKeyBZJYKTDYWKWNEC-JQWIXIFHSA-N
MW289.25 g/mol
LogP2.01
Rot. Bonds4

About trans-(1R,2S)-1-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)cyclopropane-1-carboxamide

trans-(1R,2S)-1-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)cyclopropane-1-carboxamide (PubChem CID 102375858) has the molecular formula C13H14F3NO3 and a molecular weight of 289.25 g/mol. Its IUPAC name is trans-(1R,2S)-1-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2S)-1-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)cyclopropane-1-carboxamide
PubChem CID102375858
Molecular FormulaC13H14F3NO3
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC Nametrans-(1R,2S)-1-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESCOc1ccc([C@@]2(C(N)=O)C[C@@H]2C(F)(F)F)cc1OC
InChIInChI=1S/C13H14F3NO3/c1-19-8-4-3-7(5-9(8)20-2)12(11(17)18)6-10(12)13(14,15)16/h3-5,10H,6H2,1-2H3,(H2,17,18)/t10-,12-/m0/s1
InChIKeyBZJYKTDYWKWNEC-JQWIXIFHSA-N
XLogP2.01
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dimethoxyphenyl)-2-fluorocyclopropane-1-carbohydrazide
CID 102069508
1-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)cyclohexan-1-ol
CID 64756534
1-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)cyclohexan-1-amine
CID 64756751
2-(3,4-dimethoxyphenyl)-2-methylcyclopropan-1-amine
CID 62387494
4-(1-tert-butylcyclopropyl)-1,2-dimethoxybenzene
CID 58988277
1-(3,4-dimethoxyphenyl)-3-methoxycyclobutan-1-ol
CID 106823852
3,4-dimethoxy-N-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]benzamide
CID 35232205
cis-(1R,2R)-1-amino-2-(3,4-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 95002452
2-[1-(3,4-dimethoxyphenyl)cyclopropyl]propan-2-amine
CID 83673806
1-(3,4-dimethoxyphenyl)-2-ethylcyclopropan-1-amine
CID 79333872
methyl 2-(3,4-dimethoxyphenyl)oxirane-2-carboxylate
CID 86045599
1-(3,4-dimethoxyphenyl)-4-hydroxycyclohexane-1-carboxylate
CID 6954487

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2S)-1-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)cyclopropane-1-carboxamide (CID 102375858) is trans-(1R,2S)-1-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2S)-1-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2S)-1-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)cyclopropane-1-carboxamide is COc1ccc([C@@]2(C(N)=O)C[C@@H]2C(F)(F)F)cc1OC.
What is the InChIKey of trans-(1R,2S)-1-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)cyclopropane-1-carboxamide?
The InChIKey is BZJYKTDYWKWNEC-JQWIXIFHSA-N. The full InChI is InChI=1S/C13H14F3NO3/c1-19-8-4-3-7(5-9(8)20-2)12(11(17)18)6-10(12)13(14,15)16/h3-5,10H,6H2,1-2H3,(H2,17,18)/t10-,12-/m0/s1.
What are the key properties of trans-(1R,2S)-1-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)cyclopropane-1-carboxamide?
trans-(1R,2S)-1-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)cyclopropane-1-carboxamide has a molecular weight of 289.25 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-1-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 102375858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).