(2-chloro-4-cyclobutyloxyphenyl)-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]methanone

C18H21ClF3NO3 — CID 126797792

IUPAC(2-chloro-4-cyclobutyloxyphenyl)-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]methanone
SMILESO=C(c1ccc(OC2CCC2)cc1Cl)N1CCCC(O)(C(F)(F)F)CC1
InChIInChI=1S/C18H21ClF3NO3/c19-15-11-13(26-12-3-1-4-12)5-6-14(15)16(24)23-9-2-7-17(25,8-10-23)18(20,21)22/h5-6,11-12,25H,1-4,7-10H2
InChIKeyZTUDQXUAYLKVJM-UHFFFAOYSA-N
MW391.82 g/mol
LogP4.19
Rot. Bonds3

About (2-chloro-4-cyclobutyloxyphenyl)-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]methanone

(2-chloro-4-cyclobutyloxyphenyl)-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]methanone (PubChem CID 126797792) has the molecular formula C18H21ClF3NO3 and a molecular weight of 391.82 g/mol. Its IUPAC name is (2-chloro-4-cyclobutyloxyphenyl)-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-cyclobutyloxyphenyl)-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]methanone
PubChem CID126797792
Molecular FormulaC18H21ClF3NO3
Molecular Weight391.82 g/mol
Exact Mass391.12
IUPAC Name(2-chloro-4-cyclobutyloxyphenyl)-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]methanone
SMILESO=C(c1ccc(OC2CCC2)cc1Cl)N1CCCC(O)(C(F)(F)F)CC1
InChIInChI=1S/C18H21ClF3NO3/c19-15-11-13(26-12-3-1-4-12)5-6-14(15)16(24)23-9-2-7-17(25,8-10-23)18(20,21)22/h5-6,11-12,25H,1-4,7-10H2
InChIKeyZTUDQXUAYLKVJM-UHFFFAOYSA-N
XLogP4.19
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.82
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-cyclobutyloxyphenyl)-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]methanone?
The IUPAC name of (2-chloro-4-cyclobutyloxyphenyl)-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]methanone (CID 126797792) is (2-chloro-4-cyclobutyloxyphenyl)-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]methanone.
What is the SMILES notation for (2-chloro-4-cyclobutyloxyphenyl)-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]methanone?
The canonical SMILES for (2-chloro-4-cyclobutyloxyphenyl)-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]methanone is O=C(c1ccc(OC2CCC2)cc1Cl)N1CCCC(O)(C(F)(F)F)CC1.
What is the InChIKey of (2-chloro-4-cyclobutyloxyphenyl)-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]methanone?
The InChIKey is ZTUDQXUAYLKVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF3NO3/c19-15-11-13(26-12-3-1-4-12)5-6-14(15)16(24)23-9-2-7-17(25,8-10-23)18(20,21)22/h5-6,11-12,25H,1-4,7-10H2.
What are the key properties of (2-chloro-4-cyclobutyloxyphenyl)-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]methanone?
(2-chloro-4-cyclobutyloxyphenyl)-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]methanone has a molecular weight of 391.82 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-cyclobutyloxyphenyl)-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]methanone is sourced from PubChem (CID 126797792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).