2-[(4-fluoro-N,3-dimethylanilino)methyl]cyclopropane-1-carboxylic acid

C13H16FNO2 — CID 115221370

IUPAC2-[(4-fluoro-N,3-dimethylanilino)methyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(N(C)CC2CC2C(=O)O)ccc1F
InChIInChI=1S/C13H16FNO2/c1-8-5-10(3-4-12(8)14)15(2)7-9-6-11(9)13(16)17/h3-5,9,11H,6-7H2,1-2H3,(H,16,17)
InChIKeyVOXONKOEKGIXAN-UHFFFAOYSA-N
MW237.27 g/mol
LogP2.29
Rot. Bonds4

About 2-[(4-fluoro-N,3-dimethylanilino)methyl]cyclopropane-1-carboxylic acid

2-[(4-fluoro-N,3-dimethylanilino)methyl]cyclopropane-1-carboxylic acid (PubChem CID 115221370) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is 2-[(4-fluoro-N,3-dimethylanilino)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(4-fluoro-N,3-dimethylanilino)methyl]cyclopropane-1-carboxylic acid
PubChem CID115221370
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Name2-[(4-fluoro-N,3-dimethylanilino)methyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(N(C)CC2CC2C(=O)O)ccc1F
InChIInChI=1S/C13H16FNO2/c1-8-5-10(3-4-12(8)14)15(2)7-9-6-11(9)13(16)17/h3-5,9,11H,6-7H2,1-2H3,(H,16,17)
InChIKeyVOXONKOEKGIXAN-UHFFFAOYSA-N
XLogP2.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-chloro-N-methylanilino)methyl]cyclopropane-1-carboxylic acid
CID 115221367
2-[(4-fluoro-3-methylphenyl)-methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 115165352
2-[(N,2,4-trimethylanilino)methyl]cyclopropane-1-carboxylic acid
CID 115221380
2-[(2,4-difluoro-N-methylanilino)methyl]cyclopropane-1-carboxylic acid
CID 115221405
2-[(3-chloro-4-methoxy-N-methylanilino)methyl]cyclopropane-1-carboxylic acid
CID 115221377
2-[(N,2-dimethylanilino)methyl]cyclopropane-1-carboxylic acid
CID 115221435
2-[2-(4-fluoro-3-methylphenyl)ethyl]cyclopropane-1-carboxylic acid
CID 83931121
N-(azetidin-3-ylmethyl)-4-fluoro-N,3-dimethylaniline
CID 115207341
2-[(4-methoxy-N,2,5-trimethylanilino)methyl]cyclopropane-1-carboxylic acid
CID 115221393
4-(4-fluoro-N,3-dimethylanilino)-3-methylbutanoic acid
CID 115219795
2-[(2-methoxy-N,3,5-trimethylanilino)methyl]cyclopropane-1-carboxylic acid
CID 115221411
N-(2-chloroethyl)-4-fluoro-N,3-dimethylaniline
CID 115214678

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-N,3-dimethylanilino)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[(4-fluoro-N,3-dimethylanilino)methyl]cyclopropane-1-carboxylic acid (CID 115221370) is 2-[(4-fluoro-N,3-dimethylanilino)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[(4-fluoro-N,3-dimethylanilino)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[(4-fluoro-N,3-dimethylanilino)methyl]cyclopropane-1-carboxylic acid is Cc1cc(N(C)CC2CC2C(=O)O)ccc1F.
What is the InChIKey of 2-[(4-fluoro-N,3-dimethylanilino)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is VOXONKOEKGIXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-8-5-10(3-4-12(8)14)15(2)7-9-6-11(9)13(16)17/h3-5,9,11H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 2-[(4-fluoro-N,3-dimethylanilino)methyl]cyclopropane-1-carboxylic acid?
2-[(4-fluoro-N,3-dimethylanilino)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 237.27 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-N,3-dimethylanilino)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115221370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).