3-[4-[cyclobutylmethyl(methyl)amino]-3-fluorophenyl]prop-2-enoic acid

C15H18FNO2 — CID 76950944

IUPAC3-[4-[cyclobutylmethyl(methyl)amino]-3-fluorophenyl]prop-2-enoic acid
SMILESCN(CC1CCC1)c1ccc(C=CC(=O)O)cc1F
InChIInChI=1S/C15H18FNO2/c1-17(10-12-3-2-4-12)14-7-5-11(9-13(14)16)6-8-15(18)19/h5-9,12H,2-4,10H2,1H3,(H,18,19)
InChIKeyNKIHJLVMIZBCCU-UHFFFAOYSA-N
MW263.31 g/mol
LogP3.16
Rot. Bonds5

About 3-[4-[cyclobutylmethyl(methyl)amino]-3-fluorophenyl]prop-2-enoic acid

3-[4-[cyclobutylmethyl(methyl)amino]-3-fluorophenyl]prop-2-enoic acid (PubChem CID 76950944) has the molecular formula C15H18FNO2 and a molecular weight of 263.31 g/mol. Its IUPAC name is 3-[4-[cyclobutylmethyl(methyl)amino]-3-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[cyclobutylmethyl(methyl)amino]-3-fluorophenyl]prop-2-enoic acid
PubChem CID76950944
Molecular FormulaC15H18FNO2
Molecular Weight263.31 g/mol
Exact Mass263.13
IUPAC Name3-[4-[cyclobutylmethyl(methyl)amino]-3-fluorophenyl]prop-2-enoic acid
SMILESCN(CC1CCC1)c1ccc(C=CC(=O)O)cc1F
InChIInChI=1S/C15H18FNO2/c1-17(10-12-3-2-4-12)14-7-5-11(9-13(14)16)6-8-15(18)19/h5-9,12H,2-4,10H2,1H3,(H,18,19)
InChIKeyNKIHJLVMIZBCCU-UHFFFAOYSA-N
XLogP3.16
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-[cyclopentylmethyl(methyl)amino]-3,5-difluorophenyl]prop-2-enoic acid
CID 77002645
(E)-3-[4-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]prop-2-enoic acid
CID 55226773
(E)-3-[3-fluoro-4-[methyl(2-methylsulfanylethyl)amino]phenyl]prop-2-enoic acid
CID 112662454
(E)-3-[4-[but-3-enyl(methyl)amino]-3-fluorophenyl]prop-2-enoic acid
CID 114265161
(E)-3-[4-bromo-2-[cyclobutylmethyl(methyl)amino]phenyl]prop-2-enoic acid
CID 62859731
3-[4-[bis(2-methylpropyl)amino]-3-fluorophenyl]prop-2-enoic acid
CID 76998002
(E)-3-[2-[cyclobutylmethyl(ethyl)amino]-5-fluorophenyl]prop-2-enoic acid
CID 107400021
3-[4-[[cyclobutylmethyl(methyl)carbamoyl]amino]phenyl]prop-2-enoic acid
CID 76950847
N-(cyclobutylmethyl)-4-(ethylaminomethyl)-2-fluoro-N-methylaniline
CID 62860466
(E)-3-[4-[cyclopropyl(methyl)carbamoyl]-3-fluorophenyl]prop-2-enoic acid
CID 109375168
(E)-3-[4-[3-(dimethylamino)propyl-ethylamino]-3-fluorophenyl]prop-2-enoic acid
CID 102995308
3-[4-[(2-cyclopentylacetyl)amino]-3-fluorophenyl]prop-2-enoic acid
CID 76907595

Frequently Asked Questions

What is the IUPAC name of 3-[4-[cyclobutylmethyl(methyl)amino]-3-fluorophenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[cyclobutylmethyl(methyl)amino]-3-fluorophenyl]prop-2-enoic acid (CID 76950944) is 3-[4-[cyclobutylmethyl(methyl)amino]-3-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[cyclobutylmethyl(methyl)amino]-3-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[cyclobutylmethyl(methyl)amino]-3-fluorophenyl]prop-2-enoic acid is CN(CC1CCC1)c1ccc(C=CC(=O)O)cc1F.
What is the InChIKey of 3-[4-[cyclobutylmethyl(methyl)amino]-3-fluorophenyl]prop-2-enoic acid?
The InChIKey is NKIHJLVMIZBCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO2/c1-17(10-12-3-2-4-12)14-7-5-11(9-13(14)16)6-8-15(18)19/h5-9,12H,2-4,10H2,1H3,(H,18,19).
What are the key properties of 3-[4-[cyclobutylmethyl(methyl)amino]-3-fluorophenyl]prop-2-enoic acid?
3-[4-[cyclobutylmethyl(methyl)amino]-3-fluorophenyl]prop-2-enoic acid has a molecular weight of 263.31 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[cyclobutylmethyl(methyl)amino]-3-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 76950944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).