N-[4-bromo-3-(trifluoromethyl)phenyl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide

C13H13BrF3NOS — CID 107031027

IUPACN-[4-bromo-3-(trifluoromethyl)phenyl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
SMILESO=C(CC1(CS)CC1)Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C13H13BrF3NOS/c14-10-2-1-8(5-9(10)13(15,16)17)18-11(19)6-12(7-20)3-4-12/h1-2,5,20H,3-4,6-7H2,(H,18,19)
InChIKeyRCOIEVRMEUSDIQ-UHFFFAOYSA-N
MW368.22 g/mol
LogP4.51
Rot. Bonds4

About N-[4-bromo-3-(trifluoromethyl)phenyl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide

N-[4-bromo-3-(trifluoromethyl)phenyl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide (PubChem CID 107031027) has the molecular formula C13H13BrF3NOS and a molecular weight of 368.22 g/mol. Its IUPAC name is N-[4-bromo-3-(trifluoromethyl)phenyl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide.

Molecular Properties

Compound NameN-[4-bromo-3-(trifluoromethyl)phenyl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
PubChem CID107031027
Molecular FormulaC13H13BrF3NOS
Molecular Weight368.22 g/mol
Exact Mass366.99
IUPAC NameN-[4-bromo-3-(trifluoromethyl)phenyl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
SMILESO=C(CC1(CS)CC1)Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C13H13BrF3NOS/c14-10-2-1-8(5-9(10)13(15,16)17)18-11(19)6-12(7-20)3-4-12/h1-2,5,20H,3-4,6-7H2,(H,18,19)
InChIKeyRCOIEVRMEUSDIQ-UHFFFAOYSA-N
XLogP4.51
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.22
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(3-bromo-4-fluorophenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 107034985
N-(4-bromophenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 107021050
2-acetamido-N-[4-bromo-3-(trifluoromethyl)phenyl]-3-sulfanylpropanamide
CID 107769620
N-[4-bromo-3-(trifluoromethyl)phenyl]-2-cyanoacetamide
CID 64854761
N-[4-bromo-3-(trifluoromethyl)phenyl]-2-(4-fluorophenyl)acetamide
CID 7920389
5-[4-bromo-3-(trifluoromethyl)anilino]-5-oxopentanoic acid
CID 60699581
N-[4-bromo-3-(trifluoromethyl)phenyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 78957929
2-[1-(sulfanylmethyl)cyclopropyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 107020504
1-[4-bromo-3-(trifluoromethyl)phenyl]-3-cyclopropylurea
CID 115575186
N-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylbut-2-enamide
CID 42997959
2-amino-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-ethylbutanamide
CID 79809856
N-[4-bromo-3-(trifluoromethyl)phenyl]-3-chloro-2-methylpropanamide
CID 62727569

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-3-(trifluoromethyl)phenyl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide?
The IUPAC name of N-[4-bromo-3-(trifluoromethyl)phenyl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide (CID 107031027) is N-[4-bromo-3-(trifluoromethyl)phenyl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide.
What is the SMILES notation for N-[4-bromo-3-(trifluoromethyl)phenyl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide?
The canonical SMILES for N-[4-bromo-3-(trifluoromethyl)phenyl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide is O=C(CC1(CS)CC1)Nc1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-bromo-3-(trifluoromethyl)phenyl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide?
The InChIKey is RCOIEVRMEUSDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3NOS/c14-10-2-1-8(5-9(10)13(15,16)17)18-11(19)6-12(7-20)3-4-12/h1-2,5,20H,3-4,6-7H2,(H,18,19).
What are the key properties of N-[4-bromo-3-(trifluoromethyl)phenyl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide?
N-[4-bromo-3-(trifluoromethyl)phenyl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide has a molecular weight of 368.22 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-3-(trifluoromethyl)phenyl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide is sourced from PubChem (CID 107031027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).