2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]pentanoic acid

C14H18F3NO3 — CID 120509529

IUPAC2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]pentanoic acid
SMILESCCCC(NCc1cccc(OCC(F)(F)F)c1)C(=O)O
InChIInChI=1S/C14H18F3NO3/c1-2-4-12(13(19)20)18-8-10-5-3-6-11(7-10)21-9-14(15,16)17/h3,5-7,12,18H,2,4,8-9H2,1H3,(H,19,20)
InChIKeyPCKUIAGYCQRZPU-UHFFFAOYSA-N
MW305.30 g/mol
LogP2.97
Rot. Bonds8

About 2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]pentanoic acid

2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]pentanoic acid (PubChem CID 120509529) has the molecular formula C14H18F3NO3 and a molecular weight of 305.30 g/mol. Its IUPAC name is 2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]pentanoic acid.

Molecular Properties

Compound Name2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]pentanoic acid
PubChem CID120509529
Molecular FormulaC14H18F3NO3
Molecular Weight305.30 g/mol
Exact Mass305.12
IUPAC Name2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]pentanoic acid
SMILESCCCC(NCc1cccc(OCC(F)(F)F)c1)C(=O)O
InChIInChI=1S/C14H18F3NO3/c1-2-4-12(13(19)20)18-8-10-5-3-6-11(7-10)21-9-14(15,16)17/h3,5-7,12,18H,2,4,8-9H2,1H3,(H,19,20)
InChIKeyPCKUIAGYCQRZPU-UHFFFAOYSA-N
XLogP2.97
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-phenyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid
CID 120511530
2-[(3-phenylmethoxyphenyl)methylamino]pentanoic acid
CID 120509588
2-phenyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]ethanol
CID 111421772
ethyl 2-[(3-methoxyphenyl)methylamino]pentanoate
CID 79040770
(2S)-2-[(3-methoxyphenyl)methylamino]-5,5-dimethylhexanoic acid
CID 167496540
(2S)-2-[(3-methoxyphenyl)methylamino]pentanedioic acid
CID 10683241
tert-butyl N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamate
CID 58686888
2-[(3-cyclopentyloxyphenyl)methylamino]hexanoic acid
CID 120510137
2-[(3-ethoxyphenyl)methylamino]-3-(6-methyl-2-pyridinyl)propanoic acid
CID 167891656
(2S)-2-[(3-phenoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 99796479
2-[(3-ethoxyphenyl)methylamino]propanoic acid
CID 61499824
2-[3-[(propan-2-ylamino)methyl]phenoxy]pentanoic acid
CID 83038303

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]pentanoic acid?
The IUPAC name of 2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]pentanoic acid (CID 120509529) is 2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]pentanoic acid.
What is the SMILES notation for 2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]pentanoic acid?
The canonical SMILES for 2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]pentanoic acid is CCCC(NCc1cccc(OCC(F)(F)F)c1)C(=O)O.
What is the InChIKey of 2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]pentanoic acid?
The InChIKey is PCKUIAGYCQRZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO3/c1-2-4-12(13(19)20)18-8-10-5-3-6-11(7-10)21-9-14(15,16)17/h3,5-7,12,18H,2,4,8-9H2,1H3,(H,19,20).
What are the key properties of 2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]pentanoic acid?
2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]pentanoic acid has a molecular weight of 305.30 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]pentanoic acid is sourced from PubChem (CID 120509529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).