2-[[3-hydroxy-5-(trifluoromethyl)phenyl]methylamino]hexanoic acid

C14H18F3NO3 — CID 122039481

IUPAC2-[[3-hydroxy-5-(trifluoromethyl)phenyl]methylamino]hexanoic acid
SMILESCCCCC(NCc1cc(O)cc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C14H18F3NO3/c1-2-3-4-12(13(20)21)18-8-9-5-10(14(15,16)17)7-11(19)6-9/h5-7,12,18-19H,2-4,8H2,1H3,(H,20,21)
InChIKeyNCFJKXGZJNSBBN-UHFFFAOYSA-N
MW305.30 g/mol
LogP3.14
Rot. Bonds7

About 2-[[3-hydroxy-5-(trifluoromethyl)phenyl]methylamino]hexanoic acid

2-[[3-hydroxy-5-(trifluoromethyl)phenyl]methylamino]hexanoic acid (PubChem CID 122039481) has the molecular formula C14H18F3NO3 and a molecular weight of 305.30 g/mol. Its IUPAC name is 2-[[3-hydroxy-5-(trifluoromethyl)phenyl]methylamino]hexanoic acid.

Molecular Properties

Compound Name2-[[3-hydroxy-5-(trifluoromethyl)phenyl]methylamino]hexanoic acid
PubChem CID122039481
Molecular FormulaC14H18F3NO3
Molecular Weight305.30 g/mol
Exact Mass305.12
IUPAC Name2-[[3-hydroxy-5-(trifluoromethyl)phenyl]methylamino]hexanoic acid
SMILESCCCCC(NCc1cc(O)cc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C14H18F3NO3/c1-2-3-4-12(13(20)21)18-8-9-5-10(14(15,16)17)7-11(19)6-9/h5-7,12,18-19H,2-4,8H2,1H3,(H,20,21)
InChIKeyNCFJKXGZJNSBBN-UHFFFAOYSA-N
XLogP3.14
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(benzylamino)hexanoic acid
CID 129366307
(2S)-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]hexanoic acid
CID 120511636
2-(pyridin-4-ylmethylamino)hexanoic acid
CID 103236246
(2S)-2-[(3,4-dibromophenyl)methylamino]hexanoic acid
CID 120511710
2-[(4-bromo-3-methylphenyl)methylamino]hexanoic acid
CID 120510240
2-[(3-hydroxy-4-methoxyphenyl)methylamino]hexanoic acid
CID 120510164
(2S)-2-[4-[3-(trifluoromethyl)phenyl]butan-2-ylamino]hexanoic acid
CID 122044784
2-(benzylamino)nonanoic acid
CID 54889620
(2S)-2-[[4-(4-chlorophenyl)phenyl]methylamino]hexanoic acid
CID 122044665
(2S)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]hexanoic acid
CID 120511758
2-[(2-fluorophenyl)methylamino]hexanoic acid
CID 82364371
2-[(2-phenylpyrimidin-5-yl)methylamino]hexanoic acid
CID 91671248

Frequently Asked Questions

What is the IUPAC name of 2-[[3-hydroxy-5-(trifluoromethyl)phenyl]methylamino]hexanoic acid?
The IUPAC name of 2-[[3-hydroxy-5-(trifluoromethyl)phenyl]methylamino]hexanoic acid (CID 122039481) is 2-[[3-hydroxy-5-(trifluoromethyl)phenyl]methylamino]hexanoic acid.
What is the SMILES notation for 2-[[3-hydroxy-5-(trifluoromethyl)phenyl]methylamino]hexanoic acid?
The canonical SMILES for 2-[[3-hydroxy-5-(trifluoromethyl)phenyl]methylamino]hexanoic acid is CCCCC(NCc1cc(O)cc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of 2-[[3-hydroxy-5-(trifluoromethyl)phenyl]methylamino]hexanoic acid?
The InChIKey is NCFJKXGZJNSBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO3/c1-2-3-4-12(13(20)21)18-8-9-5-10(14(15,16)17)7-11(19)6-9/h5-7,12,18-19H,2-4,8H2,1H3,(H,20,21).
What are the key properties of 2-[[3-hydroxy-5-(trifluoromethyl)phenyl]methylamino]hexanoic acid?
2-[[3-hydroxy-5-(trifluoromethyl)phenyl]methylamino]hexanoic acid has a molecular weight of 305.30 g/mol, XLogP of 3.14, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-hydroxy-5-(trifluoromethyl)phenyl]methylamino]hexanoic acid is sourced from PubChem (CID 122039481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).