3-(azepan-1-yl)-2-[4-(trifluoromethyl)phenyl]propan-1-ol

C16H22F3NO — CID 117244790

IUPAC3-(azepan-1-yl)-2-[4-(trifluoromethyl)phenyl]propan-1-ol
SMILESOCC(CN1CCCCCC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H22F3NO/c17-16(18,19)15-7-5-13(6-8-15)14(12-21)11-20-9-3-1-2-4-10-20/h5-8,14,21H,1-4,9-12H2
InChIKeyBDHBSARYBIEITC-UHFFFAOYSA-N
MW301.35 g/mol
LogP3.66
Rot. Bonds4

About 3-(azepan-1-yl)-2-[4-(trifluoromethyl)phenyl]propan-1-ol

3-(azepan-1-yl)-2-[4-(trifluoromethyl)phenyl]propan-1-ol (PubChem CID 117244790) has the molecular formula C16H22F3NO and a molecular weight of 301.35 g/mol. Its IUPAC name is 3-(azepan-1-yl)-2-[4-(trifluoromethyl)phenyl]propan-1-ol.

Molecular Properties

Compound Name3-(azepan-1-yl)-2-[4-(trifluoromethyl)phenyl]propan-1-ol
PubChem CID117244790
Molecular FormulaC16H22F3NO
Molecular Weight301.35 g/mol
Exact Mass301.17
IUPAC Name3-(azepan-1-yl)-2-[4-(trifluoromethyl)phenyl]propan-1-ol
SMILESOCC(CN1CCCCCC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H22F3NO/c17-16(18,19)15-7-5-13(6-8-15)14(12-21)11-20-9-3-1-2-4-10-20/h5-8,14,21H,1-4,9-12H2
InChIKeyBDHBSARYBIEITC-UHFFFAOYSA-N
XLogP3.66
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(azepan-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanol
CID 117244530
2-pyrrolidin-1-yl-2-[4-(trifluoromethyl)phenyl]ethanol
CID 54775908
3-piperidin-1-yl-2-thiophen-2-ylpropan-1-ol
CID 117240379
3-amino-2-[4-(trifluoromethyl)phenyl]propan-1-ol
CID 63215999
3-pyrrolidin-1-yl-2-[2-(trifluoromethyl)phenyl]propan-1-ol
CID 117243860
(1S)-3-pyrrolidin-1-yl-1-[4-(trifluoromethyl)phenyl]propan-1-ol
CID 70247468
3-morpholin-4-yl-2-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 117242900
2-(azepan-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanamine
CID 16792257
N-(1-piperidin-1-ylpropan-2-yl)-4-(trifluoromethyl)aniline
CID 62646330
2-[1-(azepan-1-yl)-3-hydroxypropan-2-yl]phenol
CID 117243887
2-piperazin-1-yl-1-[4-(trifluoromethyl)phenyl]ethanol
CID 4311567
2-(iodomethyl)-3-pyrrolidin-1-yl-1-[4-(trifluoromethyl)phenyl]propan-1-one
CID 70417168

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-2-[4-(trifluoromethyl)phenyl]propan-1-ol?
The IUPAC name of 3-(azepan-1-yl)-2-[4-(trifluoromethyl)phenyl]propan-1-ol (CID 117244790) is 3-(azepan-1-yl)-2-[4-(trifluoromethyl)phenyl]propan-1-ol.
What is the SMILES notation for 3-(azepan-1-yl)-2-[4-(trifluoromethyl)phenyl]propan-1-ol?
The canonical SMILES for 3-(azepan-1-yl)-2-[4-(trifluoromethyl)phenyl]propan-1-ol is OCC(CN1CCCCCC1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-(azepan-1-yl)-2-[4-(trifluoromethyl)phenyl]propan-1-ol?
The InChIKey is BDHBSARYBIEITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NO/c17-16(18,19)15-7-5-13(6-8-15)14(12-21)11-20-9-3-1-2-4-10-20/h5-8,14,21H,1-4,9-12H2.
What are the key properties of 3-(azepan-1-yl)-2-[4-(trifluoromethyl)phenyl]propan-1-ol?
3-(azepan-1-yl)-2-[4-(trifluoromethyl)phenyl]propan-1-ol has a molecular weight of 301.35 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-2-[4-(trifluoromethyl)phenyl]propan-1-ol is sourced from PubChem (CID 117244790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).