2-[[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]methylamino]pentanoic acid

C15H17F6NO3 — CID 122039805

IUPAC2-[[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]methylamino]pentanoic acid
SMILESCCCC(NCc1ccc(OC(F)(F)C(F)C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C15H17F6NO3/c1-2-3-11(12(23)24)22-8-9-4-6-10(7-5-9)25-15(20,21)13(16)14(17,18)19/h4-7,11,13,22H,2-3,8H2,1H3,(H,23,24)
InChIKeyOTTMCTJGTFQRFV-UHFFFAOYSA-N
MW373.29 g/mol
LogP3.90
Rot. Bonds9

About 2-[[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]methylamino]pentanoic acid

2-[[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]methylamino]pentanoic acid (PubChem CID 122039805) has the molecular formula C15H17F6NO3 and a molecular weight of 373.29 g/mol. Its IUPAC name is 2-[[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]methylamino]pentanoic acid.

Molecular Properties

Compound Name2-[[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]methylamino]pentanoic acid
PubChem CID122039805
Molecular FormulaC15H17F6NO3
Molecular Weight373.29 g/mol
Exact Mass373.11
IUPAC Name2-[[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]methylamino]pentanoic acid
SMILESCCCC(NCc1ccc(OC(F)(F)C(F)C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C15H17F6NO3/c1-2-3-11(12(23)24)22-8-9-4-6-10(7-5-9)25-15(20,21)13(16)14(17,18)19/h4-7,11,13,22H,2-3,8H2,1H3,(H,23,24)
InChIKeyOTTMCTJGTFQRFV-UHFFFAOYSA-N
XLogP3.90
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.29
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]methylamino]-4-methylpentanoic acid
CID 122044121
2-[(4-chlorophenyl)methylamino]pentanoic acid
CID 43631664
4-[[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]methylamino]-2,2-dimethylbutanoic acid
CID 122126742
2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]pentanoic acid
CID 120509529
2-[(3,4-dimethylphenyl)methylamino]pentanoic acid
CID 54977543
(2S)-2-[[4-(trifluoromethoxy)phenyl]methylamino]propanoic acid
CID 83194888
2-[(4-cyclopentylphenyl)methylamino]pentanoic acid
CID 122039745
2-[(3-fluoro-4-methylphenyl)methylamino]pentanoic acid
CID 65055420
(2S)-2-[[4-(4-chlorophenyl)phenyl]methylamino]hexanoic acid
CID 122044665
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]pentanoic acid
CID 65054789
4-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]benzoic acid
CID 56628976
2-methyl-3-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid
CID 134162201

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]methylamino]pentanoic acid?
The IUPAC name of 2-[[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]methylamino]pentanoic acid (CID 122039805) is 2-[[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]methylamino]pentanoic acid.
What is the SMILES notation for 2-[[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]methylamino]pentanoic acid?
The canonical SMILES for 2-[[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]methylamino]pentanoic acid is CCCC(NCc1ccc(OC(F)(F)C(F)C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 2-[[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]methylamino]pentanoic acid?
The InChIKey is OTTMCTJGTFQRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F6NO3/c1-2-3-11(12(23)24)22-8-9-4-6-10(7-5-9)25-15(20,21)13(16)14(17,18)19/h4-7,11,13,22H,2-3,8H2,1H3,(H,23,24).
What are the key properties of 2-[[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]methylamino]pentanoic acid?
2-[[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]methylamino]pentanoic acid has a molecular weight of 373.29 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]methylamino]pentanoic acid is sourced from PubChem (CID 122039805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).