trans-(1R,2R)-N-[3-(5-bromo-2-fluoroanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide

C14H16BrFN2O2 — CID 95621041

IUPACtrans-(1R,2R)-N-[3-(5-bromo-2-fluoroanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
SMILESC[C@@H]1C[C@H]1C(=O)NCCC(=O)Nc1cc(Br)ccc1F
InChIInChI=1S/C14H16BrFN2O2/c1-8-6-10(8)14(20)17-5-4-13(19)18-12-7-9(15)2-3-11(12)16/h2-3,7-8,10H,4-6H2,1H3,(H,17,20)(H,18,19)/t8-,10-/m1/s1
InChIKeyFZVYONFXXZQGDR-PSASIEDQSA-N
MW343.20 g/mol
LogP2.69
Rot. Bonds5

About trans-(1R,2R)-N-[3-(5-bromo-2-fluoroanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide

trans-(1R,2R)-N-[3-(5-bromo-2-fluoroanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide (PubChem CID 95621041) has the molecular formula C14H16BrFN2O2 and a molecular weight of 343.20 g/mol. Its IUPAC name is trans-(1R,2R)-N-[3-(5-bromo-2-fluoroanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[3-(5-bromo-2-fluoroanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
PubChem CID95621041
Molecular FormulaC14H16BrFN2O2
Molecular Weight343.20 g/mol
Exact Mass342.04
IUPAC Nametrans-(1R,2R)-N-[3-(5-bromo-2-fluoroanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
SMILESC[C@@H]1C[C@H]1C(=O)NCCC(=O)Nc1cc(Br)ccc1F
InChIInChI=1S/C14H16BrFN2O2/c1-8-6-10(8)14(20)17-5-4-13(19)18-12-7-9(15)2-3-11(12)16/h2-3,7-8,10H,4-6H2,1H3,(H,17,20)(H,18,19)/t8-,10-/m1/s1
InChIKeyFZVYONFXXZQGDR-PSASIEDQSA-N
XLogP2.69
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.20
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

trans-(1R,2R)-N-[3-(5-bromo-3-chloro-2-hydroxyanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 97091548
cis-(1S,2R)-N-[3-(4-chloro-2-methylanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 38741503
N-(5-bromo-2-fluorophenyl)butanamide
CID 63938679
N-(5-bromo-2-fluorophenyl)-3-(tert-butylamino)propanamide
CID 60850786
N-(5-bromo-2-methylphenyl)-2-methylcyclopropane-1-carboxamide
CID 43806366
(2S,4S)-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120629529
4-amino-N-(5-bromo-2-fluorophenyl)butanamide;hydrochloride
CID 119281028
4-amino-N-(5-bromo-2-fluorophenyl)pentanamide;hydrochloride
CID 120559836
cis-(1S,2R)-N-(2,5-difluorophenyl)-2-methylcyclopropane-1-carboxamide
CID 841868
N-[3-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 55667223
potassium [3-(5-bromo-2-fluoroanilino)-3-oxopropyl]-trifluoroboranuide
CID 118704617
ethyl 4-(5-bromo-2-fluoroanilino)-4-oxobutanoate
CID 63938681

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[3-(5-bromo-2-fluoroanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[3-(5-bromo-2-fluoroanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide (CID 95621041) is trans-(1R,2R)-N-[3-(5-bromo-2-fluoroanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[3-(5-bromo-2-fluoroanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[3-(5-bromo-2-fluoroanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide is C[C@@H]1C[C@H]1C(=O)NCCC(=O)Nc1cc(Br)ccc1F.
What is the InChIKey of trans-(1R,2R)-N-[3-(5-bromo-2-fluoroanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide?
The InChIKey is FZVYONFXXZQGDR-PSASIEDQSA-N. The full InChI is InChI=1S/C14H16BrFN2O2/c1-8-6-10(8)14(20)17-5-4-13(19)18-12-7-9(15)2-3-11(12)16/h2-3,7-8,10H,4-6H2,1H3,(H,17,20)(H,18,19)/t8-,10-/m1/s1.
What are the key properties of trans-(1R,2R)-N-[3-(5-bromo-2-fluoroanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide?
trans-(1R,2R)-N-[3-(5-bromo-2-fluoroanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide has a molecular weight of 343.20 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[3-(5-bromo-2-fluoroanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 95621041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).