ethyl 3-[1-[(2-fluoro-4-methylanilino)methyl]cyclopropyl]propanoate

C16H22FNO2 — CID 144760013

IUPACethyl 3-[1-[(2-fluoro-4-methylanilino)methyl]cyclopropyl]propanoate
SMILESCCOC(=O)CCC1(CNc2ccc(C)cc2F)CC1
InChIInChI=1S/C16H22FNO2/c1-3-20-15(19)6-7-16(8-9-16)11-18-14-5-4-12(2)10-13(14)17/h4-5,10,18H,3,6-9,11H2,1-2H3
InChIKeyMSCYEDSIGRJQCW-UHFFFAOYSA-N
MW279.36 g/mol
LogP3.67
Rot. Bonds7

About ethyl 3-[1-[(2-fluoro-4-methylanilino)methyl]cyclopropyl]propanoate

ethyl 3-[1-[(2-fluoro-4-methylanilino)methyl]cyclopropyl]propanoate (PubChem CID 144760013) has the molecular formula C16H22FNO2 and a molecular weight of 279.36 g/mol. Its IUPAC name is ethyl 3-[1-[(2-fluoro-4-methylanilino)methyl]cyclopropyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[1-[(2-fluoro-4-methylanilino)methyl]cyclopropyl]propanoate
PubChem CID144760013
Molecular FormulaC16H22FNO2
Molecular Weight279.36 g/mol
Exact Mass279.16
IUPAC Nameethyl 3-[1-[(2-fluoro-4-methylanilino)methyl]cyclopropyl]propanoate
SMILESCCOC(=O)CCC1(CNc2ccc(C)cc2F)CC1
InChIInChI=1S/C16H22FNO2/c1-3-20-15(19)6-7-16(8-9-16)11-18-14-5-4-12(2)10-13(14)17/h4-5,10,18H,3,6-9,11H2,1-2H3
InChIKeyMSCYEDSIGRJQCW-UHFFFAOYSA-N
XLogP3.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-4-methyl-N-[(1-methylcyclopropyl)methyl]aniline
CID 130611807
4-[[1-(aminomethyl)cyclopropyl]methylamino]-3-fluorobenzamide
CID 112748882
3-(2-fluoro-4-methylanilino)-2-hydroxy-2-methylpropanoic acid
CID 104643855
ethyl 4-[2-fluoro-4-(trifluoromethyl)anilino]butanoate
CID 107303292
4-[(1-ethylcyclobutyl)methylamino]-3-fluorobenzoic acid
CID 114109711
2-[[1-(hydroxymethyl)cyclopentyl]methylamino]-5-methylbenzoic acid
CID 115360531
methyl 4-[(2-fluoro-4-methylanilino)methyl]benzoate
CID 28879318
2-(2-fluoro-4-methylanilino)-1-piperidin-1-ylethanone
CID 28826126
ethyl 3-(4-methylanilino)propanoate
CID 23052674
N-(2-fluoro-4-methylphenyl)propanamide
CID 60628124
ethyl 6-[(2-fluoro-4-methylanilino)methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 86910193
ethyl 3-(5-chloro-2-fluoroanilino)propanoate
CID 43438452

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-[(2-fluoro-4-methylanilino)methyl]cyclopropyl]propanoate?
The IUPAC name of ethyl 3-[1-[(2-fluoro-4-methylanilino)methyl]cyclopropyl]propanoate (CID 144760013) is ethyl 3-[1-[(2-fluoro-4-methylanilino)methyl]cyclopropyl]propanoate.
What is the SMILES notation for ethyl 3-[1-[(2-fluoro-4-methylanilino)methyl]cyclopropyl]propanoate?
The canonical SMILES for ethyl 3-[1-[(2-fluoro-4-methylanilino)methyl]cyclopropyl]propanoate is CCOC(=O)CCC1(CNc2ccc(C)cc2F)CC1.
What is the InChIKey of ethyl 3-[1-[(2-fluoro-4-methylanilino)methyl]cyclopropyl]propanoate?
The InChIKey is MSCYEDSIGRJQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-3-20-15(19)6-7-16(8-9-16)11-18-14-5-4-12(2)10-13(14)17/h4-5,10,18H,3,6-9,11H2,1-2H3.
What are the key properties of ethyl 3-[1-[(2-fluoro-4-methylanilino)methyl]cyclopropyl]propanoate?
ethyl 3-[1-[(2-fluoro-4-methylanilino)methyl]cyclopropyl]propanoate has a molecular weight of 279.36 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-[(2-fluoro-4-methylanilino)methyl]cyclopropyl]propanoate is sourced from PubChem (CID 144760013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).