cis-(1S,2R)-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylcyclopropane-1-carboxamide

C12H11BrF3NO — CID 8919754

IUPACcis-(1S,2R)-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylcyclopropane-1-carboxamide
SMILESC[C@@H]1C[C@@H]1C(=O)Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C12H11BrF3NO/c1-6-4-8(6)11(18)17-7-2-3-10(13)9(5-7)12(14,15)16/h2-3,5-6,8H,4H2,1H3,(H,17,18)/t6-,8+/m1/s1
InChIKeyRXBADBRGIOHECQ-SVRRBLITSA-N
MW322.12 g/mol
LogP4.06
Rot. Bonds2

About cis-(1S,2R)-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylcyclopropane-1-carboxamide

cis-(1S,2R)-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylcyclopropane-1-carboxamide (PubChem CID 8919754) has the molecular formula C12H11BrF3NO and a molecular weight of 322.12 g/mol. Its IUPAC name is cis-(1S,2R)-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylcyclopropane-1-carboxamide
PubChem CID8919754
Molecular FormulaC12H11BrF3NO
Molecular Weight322.12 g/mol
Exact Mass321.00
IUPAC Namecis-(1S,2R)-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylcyclopropane-1-carboxamide
SMILESC[C@@H]1C[C@@H]1C(=O)Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C12H11BrF3NO/c1-6-4-8(6)11(18)17-7-2-3-10(13)9(5-7)12(14,15)16/h2-3,5-6,8H,4H2,1H3,(H,17,18)/t6-,8+/m1/s1
InChIKeyRXBADBRGIOHECQ-SVRRBLITSA-N
XLogP4.06
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.12
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
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methyl 2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoacetate
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2-[4-bromo-3-(trifluoromethyl)anilino]cyclobutane-1-carboxylic acid
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CID 2579701
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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylcyclopropane-1-carboxamide (CID 8919754) is cis-(1S,2R)-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylcyclopropane-1-carboxamide is C[C@@H]1C[C@@H]1C(=O)Nc1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of cis-(1S,2R)-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylcyclopropane-1-carboxamide?
The InChIKey is RXBADBRGIOHECQ-SVRRBLITSA-N. The full InChI is InChI=1S/C12H11BrF3NO/c1-6-4-8(6)11(18)17-7-2-3-10(13)9(5-7)12(14,15)16/h2-3,5-6,8H,4H2,1H3,(H,17,18)/t6-,8+/m1/s1.
What are the key properties of cis-(1S,2R)-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylcyclopropane-1-carboxamide?
cis-(1S,2R)-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylcyclopropane-1-carboxamide has a molecular weight of 322.12 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 8919754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).