N-[(3-bromophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

C12H11BrF3NO — CID 166513730

IUPACN-[(3-bromophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESO=C(NCc1cccc(Br)c1)C1(C(F)(F)F)CC1
InChIInChI=1S/C12H11BrF3NO/c13-9-3-1-2-8(6-9)7-17-10(18)11(4-5-11)12(14,15)16/h1-3,6H,4-5,7H2,(H,17,18)
InChIKeyXPFICIAVUDGJHU-UHFFFAOYSA-N
MW322.12 g/mol
LogP3.41
Rot. Bonds3

About N-[(3-bromophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

N-[(3-bromophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (PubChem CID 166513730) has the molecular formula C12H11BrF3NO and a molecular weight of 322.12 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
PubChem CID166513730
Molecular FormulaC12H11BrF3NO
Molecular Weight322.12 g/mol
Exact Mass321.00
IUPAC NameN-[(3-bromophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESO=C(NCc1cccc(Br)c1)C1(C(F)(F)F)CC1
InChIInChI=1S/C12H11BrF3NO/c13-9-3-1-2-8(6-9)7-17-10(18)11(4-5-11)12(14,15)16/h1-3,6H,4-5,7H2,(H,17,18)
InChIKeyXPFICIAVUDGJHU-UHFFFAOYSA-N
XLogP3.41
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.12
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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1-(aminomethyl)-N-[(3-bromophenyl)methyl]cyclopentane-1-carboxamide;hydrochloride
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N-[(3-bromophenyl)methyl]-2-chloroacetamide
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N-[(4-fluoro-3-isothiocyanatophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 86646337
N-benzyl-1-(3-bromophenyl)cyclopropane-1-carboxamide
CID 134034329
2-[(3-bromophenyl)methylcarbamoylamino]acetic acid
CID 16781261
1-[(3-bromophenyl)methyl]-3-pyrimidin-2-ylurea
CID 108898870
[2-(trifluoromethyl)-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]phenyl] thiocyanate
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CID 108898959

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (CID 166513730) is N-[(3-bromophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is O=C(NCc1cccc(Br)c1)C1(C(F)(F)F)CC1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The InChIKey is XPFICIAVUDGJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF3NO/c13-9-3-1-2-8(6-9)7-17-10(18)11(4-5-11)12(14,15)16/h1-3,6H,4-5,7H2,(H,17,18).
What are the key properties of N-[(3-bromophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
N-[(3-bromophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide has a molecular weight of 322.12 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 166513730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).