1-(3,3,3-trifluoro-2-hydroxypropyl)azepane-2-carboxylic acid

C10H16F3NO3 — CID 64562379

IUPAC1-(3,3,3-trifluoro-2-hydroxypropyl)azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1CC(O)C(F)(F)F
InChIInChI=1S/C10H16F3NO3/c11-10(12,13)8(15)6-14-5-3-1-2-4-7(14)9(16)17/h7-8,15H,1-6H2,(H,16,17)
InChIKeyLHBKPSSAOGOBRN-UHFFFAOYSA-N
MW255.24 g/mol
LogP1.24
Rot. Bonds3

About 1-(3,3,3-trifluoro-2-hydroxypropyl)azepane-2-carboxylic acid

1-(3,3,3-trifluoro-2-hydroxypropyl)azepane-2-carboxylic acid (PubChem CID 64562379) has the molecular formula C10H16F3NO3 and a molecular weight of 255.24 g/mol. Its IUPAC name is 1-(3,3,3-trifluoro-2-hydroxypropyl)azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-(3,3,3-trifluoro-2-hydroxypropyl)azepane-2-carboxylic acid
PubChem CID64562379
Molecular FormulaC10H16F3NO3
Molecular Weight255.24 g/mol
Exact Mass255.11
IUPAC Name1-(3,3,3-trifluoro-2-hydroxypropyl)azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1CC(O)C(F)(F)F
InChIInChI=1S/C10H16F3NO3/c11-10(12,13)8(15)6-14-5-3-1-2-4-7(14)9(16)17/h7-8,15H,1-6H2,(H,16,17)
InChIKeyLHBKPSSAOGOBRN-UHFFFAOYSA-N
XLogP1.24
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S)-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxylate
CID 113330977
1-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-4-carboxylic acid
CID 63900261
(2S)-1-(2-methylpropyl)pyrrolidine-2-carboxylic acid;sulfane
CID 160932725
1-prop-2-ynylazepane-2-carboxylic acid
CID 64563153
(2S)-1-(2,2-dimethylpropyl)piperidine-2-carboxylic acid
CID 139572604
1-(3-chloroprop-2-enyl)azepane-2-carboxylic acid
CID 77047205
1-[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidin-2-yl]propan-2-one
CID 79546157
(2S)-1-(3-methyl-2-propan-2-ylbutyl)pyrrolidine-2-carboxylic acid
CID 122038699
1-(4-hydroxybutyl)azepane-2-carboxylic acid
CID 64563148
1-[2-(azocan-1-yl)-2-oxoethyl]azepane-2-carboxylic acid
CID 64564718
1-(3-hydroxy-3-methylbutyl)azepane-2-carboxylic acid
CID 79354871
(2R)-1-prop-2-ynylpiperidine-2-carboxylic acid
CID 28819925

Frequently Asked Questions

What is the IUPAC name of 1-(3,3,3-trifluoro-2-hydroxypropyl)azepane-2-carboxylic acid?
The IUPAC name of 1-(3,3,3-trifluoro-2-hydroxypropyl)azepane-2-carboxylic acid (CID 64562379) is 1-(3,3,3-trifluoro-2-hydroxypropyl)azepane-2-carboxylic acid.
What is the SMILES notation for 1-(3,3,3-trifluoro-2-hydroxypropyl)azepane-2-carboxylic acid?
The canonical SMILES for 1-(3,3,3-trifluoro-2-hydroxypropyl)azepane-2-carboxylic acid is O=C(O)C1CCCCCN1CC(O)C(F)(F)F.
What is the InChIKey of 1-(3,3,3-trifluoro-2-hydroxypropyl)azepane-2-carboxylic acid?
The InChIKey is LHBKPSSAOGOBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO3/c11-10(12,13)8(15)6-14-5-3-1-2-4-7(14)9(16)17/h7-8,15H,1-6H2,(H,16,17).
What are the key properties of 1-(3,3,3-trifluoro-2-hydroxypropyl)azepane-2-carboxylic acid?
1-(3,3,3-trifluoro-2-hydroxypropyl)azepane-2-carboxylic acid has a molecular weight of 255.24 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,3-trifluoro-2-hydroxypropyl)azepane-2-carboxylic acid is sourced from PubChem (CID 64562379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).