1-[2-(propylamino)ethyl]-4-(trifluoromethyl)azepan-4-ol

C12H23F3N2O — CID 112737761

IUPAC1-[2-(propylamino)ethyl]-4-(trifluoromethyl)azepan-4-ol
SMILESCCCNCCN1CCCC(O)(C(F)(F)F)CC1
InChIInChI=1S/C12H23F3N2O/c1-2-6-16-7-10-17-8-3-4-11(18,5-9-17)12(13,14)15/h16,18H,2-10H2,1H3
InChIKeyPGKVIOKAJSALMZ-UHFFFAOYSA-N
MW268.32 g/mol
LogP1.77
Rot. Bonds5

About 1-[2-(propylamino)ethyl]-4-(trifluoromethyl)azepan-4-ol

1-[2-(propylamino)ethyl]-4-(trifluoromethyl)azepan-4-ol (PubChem CID 112737761) has the molecular formula C12H23F3N2O and a molecular weight of 268.32 g/mol. Its IUPAC name is 1-[2-(propylamino)ethyl]-4-(trifluoromethyl)azepan-4-ol.

Molecular Properties

Compound Name1-[2-(propylamino)ethyl]-4-(trifluoromethyl)azepan-4-ol
PubChem CID112737761
Molecular FormulaC12H23F3N2O
Molecular Weight268.32 g/mol
Exact Mass268.18
IUPAC Name1-[2-(propylamino)ethyl]-4-(trifluoromethyl)azepan-4-ol
SMILESCCCNCCN1CCCC(O)(C(F)(F)F)CC1
InChIInChI=1S/C12H23F3N2O/c1-2-6-16-7-10-17-8-3-4-11(18,5-9-17)12(13,14)15/h16,18H,2-10H2,1H3
InChIKeyPGKVIOKAJSALMZ-UHFFFAOYSA-N
XLogP1.77
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(Trifluoromethyl)azepan-4-ol hydrochloride
CID 118798394
4-(Trifluoromethyl)azepan-4-ol
CID 55296064
1-Ethyl-4-(trifluoromethyl)azepan-4-ol
CID 65077124
4-Ethyl-1-(2,2,2-trifluoroethyl)azepan-4-ol
CID 155585635
Ethane;4-methyl-1-(2,2,2-trifluoroethyl)azepan-4-ol
CID 155585642
4-[5-(4,4-Difluoro-5-methylazepan-1-yl)hexan-2-ylamino]-2-methylbutan-2-ol
CID 169619301
5,5-Difluoro-4-methylazepan-4-ol
CID 176271122
1-Propyl-4-(trifluoromethyl)azepan-4-ol
CID 65077176
6,6,6-Trifluoro-3-methyl-1-(propylamino)hexan-3-ol
CID 65985300
1-(Ethylamino)-6,6,6-trifluoro-3-methylhexan-3-ol
CID 65987462
4-(Difluoromethyl)-1-ethylazepan-4-ol
CID 80604272
4-(Difluoromethyl)-1-propylazepan-4-ol
CID 80604273

Frequently Asked Questions

What is the IUPAC name of 1-[2-(propylamino)ethyl]-4-(trifluoromethyl)azepan-4-ol?
The IUPAC name of 1-[2-(propylamino)ethyl]-4-(trifluoromethyl)azepan-4-ol (CID 112737761) is 1-[2-(propylamino)ethyl]-4-(trifluoromethyl)azepan-4-ol.
What is the SMILES notation for 1-[2-(propylamino)ethyl]-4-(trifluoromethyl)azepan-4-ol?
The canonical SMILES for 1-[2-(propylamino)ethyl]-4-(trifluoromethyl)azepan-4-ol is CCCNCCN1CCCC(O)(C(F)(F)F)CC1.
What is the InChIKey of 1-[2-(propylamino)ethyl]-4-(trifluoromethyl)azepan-4-ol?
The InChIKey is PGKVIOKAJSALMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N2O/c1-2-6-16-7-10-17-8-3-4-11(18,5-9-17)12(13,14)15/h16,18H,2-10H2,1H3.
What are the key properties of 1-[2-(propylamino)ethyl]-4-(trifluoromethyl)azepan-4-ol?
1-[2-(propylamino)ethyl]-4-(trifluoromethyl)azepan-4-ol has a molecular weight of 268.32 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(propylamino)ethyl]-4-(trifluoromethyl)azepan-4-ol is sourced from PubChem (CID 112737761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).