3-[4-[cyclopentylmethyl(methyl)amino]-3,5-difluorophenyl]prop-2-enoic acid

C16H19F2NO2 — CID 77002645

IUPAC3-[4-[cyclopentylmethyl(methyl)amino]-3,5-difluorophenyl]prop-2-enoic acid
SMILESCN(CC1CCCC1)c1c(F)cc(C=CC(=O)O)cc1F
InChIInChI=1S/C16H19F2NO2/c1-19(10-11-4-2-3-5-11)16-13(17)8-12(9-14(16)18)6-7-15(20)21/h6-9,11H,2-5,10H2,1H3,(H,20,21)
InChIKeyPXPCFTWQOGRVQJ-UHFFFAOYSA-N
MW295.33 g/mol
LogP3.69
Rot. Bonds5

About 3-[4-[cyclopentylmethyl(methyl)amino]-3,5-difluorophenyl]prop-2-enoic acid

3-[4-[cyclopentylmethyl(methyl)amino]-3,5-difluorophenyl]prop-2-enoic acid (PubChem CID 77002645) has the molecular formula C16H19F2NO2 and a molecular weight of 295.33 g/mol. Its IUPAC name is 3-[4-[cyclopentylmethyl(methyl)amino]-3,5-difluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[cyclopentylmethyl(methyl)amino]-3,5-difluorophenyl]prop-2-enoic acid
PubChem CID77002645
Molecular FormulaC16H19F2NO2
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Name3-[4-[cyclopentylmethyl(methyl)amino]-3,5-difluorophenyl]prop-2-enoic acid
SMILESCN(CC1CCCC1)c1c(F)cc(C=CC(=O)O)cc1F
InChIInChI=1S/C16H19F2NO2/c1-19(10-11-4-2-3-5-11)16-13(17)8-12(9-14(16)18)6-7-15(20)21/h6-9,11H,2-5,10H2,1H3,(H,20,21)
InChIKeyPXPCFTWQOGRVQJ-UHFFFAOYSA-N
XLogP3.69
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 53.69
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-[cyclobutylmethyl(methyl)amino]-3-fluorophenyl]prop-2-enoic acid
CID 76950944
3-[4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-3,5-difluorophenyl]prop-2-enoic acid
CID 76983670
4-[cyclopropylmethyl(methyl)amino]-3,5-difluorobenzaldehyde
CID 63052736
3-[3-[[cyclopropylmethyl(methyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid
CID 79709716
[4-[cyclobutylmethyl(methyl)amino]-3,5-difluorophenyl]methanol
CID 63077755
4-(chloromethyl)-N-(cyclopentylmethyl)-2,6-difluoro-N-methylaniline
CID 63632826
4-(bromomethyl)-N-(cyclohexylmethyl)-2,6-difluoro-N-methylaniline
CID 107081456
3-[4-(dipropylamino)-3,5-difluorophenyl]prop-2-enoic acid
CID 76997994
4-[cyclohexylmethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide
CID 81286824
3-[3,5-difluoro-4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 79881568
3-[4-[(2-cyclopentylacetyl)amino]-3-fluorophenyl]prop-2-enoic acid
CID 76907595
(E)-3-[4-bromo-2-[cyclobutylmethyl(methyl)amino]phenyl]prop-2-enoic acid
CID 62859731

Frequently Asked Questions

What is the IUPAC name of 3-[4-[cyclopentylmethyl(methyl)amino]-3,5-difluorophenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[cyclopentylmethyl(methyl)amino]-3,5-difluorophenyl]prop-2-enoic acid (CID 77002645) is 3-[4-[cyclopentylmethyl(methyl)amino]-3,5-difluorophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[cyclopentylmethyl(methyl)amino]-3,5-difluorophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[cyclopentylmethyl(methyl)amino]-3,5-difluorophenyl]prop-2-enoic acid is CN(CC1CCCC1)c1c(F)cc(C=CC(=O)O)cc1F.
What is the InChIKey of 3-[4-[cyclopentylmethyl(methyl)amino]-3,5-difluorophenyl]prop-2-enoic acid?
The InChIKey is PXPCFTWQOGRVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO2/c1-19(10-11-4-2-3-5-11)16-13(17)8-12(9-14(16)18)6-7-15(20)21/h6-9,11H,2-5,10H2,1H3,(H,20,21).
What are the key properties of 3-[4-[cyclopentylmethyl(methyl)amino]-3,5-difluorophenyl]prop-2-enoic acid?
3-[4-[cyclopentylmethyl(methyl)amino]-3,5-difluorophenyl]prop-2-enoic acid has a molecular weight of 295.33 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[cyclopentylmethyl(methyl)amino]-3,5-difluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 77002645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).