4-(azepan-1-ylmethyl)-3-(trifluoromethyl)phenol

C14H18F3NO — CID 117219369

IUPAC4-(azepan-1-ylmethyl)-3-(trifluoromethyl)phenol
SMILESOc1ccc(CN2CCCCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C14H18F3NO/c15-14(16,17)13-9-12(19)6-5-11(13)10-18-7-3-1-2-4-8-18/h5-6,9,19H,1-4,7-8,10H2
InChIKeySZUKHWSEOQWXGH-UHFFFAOYSA-N
MW273.30 g/mol
LogP3.79
Rot. Bonds2

About 4-(azepan-1-ylmethyl)-3-(trifluoromethyl)phenol

4-(azepan-1-ylmethyl)-3-(trifluoromethyl)phenol (PubChem CID 117219369) has the molecular formula C14H18F3NO and a molecular weight of 273.30 g/mol. Its IUPAC name is 4-(azepan-1-ylmethyl)-3-(trifluoromethyl)phenol.

Molecular Properties

Compound Name4-(azepan-1-ylmethyl)-3-(trifluoromethyl)phenol
PubChem CID117219369
Molecular FormulaC14H18F3NO
Molecular Weight273.30 g/mol
Exact Mass273.13
IUPAC Name4-(azepan-1-ylmethyl)-3-(trifluoromethyl)phenol
SMILESOc1ccc(CN2CCCCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C14H18F3NO/c15-14(16,17)13-9-12(19)6-5-11(13)10-18-7-3-1-2-4-8-18/h5-6,9,19H,1-4,7-8,10H2
InChIKeySZUKHWSEOQWXGH-UHFFFAOYSA-N
XLogP3.79
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenol
CID 117219356
4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenol
CID 117219397
ethane;4-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]morpholine
CID 144816585
2-[4-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanol
CID 71136901
1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 120834329
4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide
CID 75514897
1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane;hydrochloride
CID 120834328
4-[[4-ethyl-2-(trifluoromethyl)phenyl]methyl]morpholine
CID 157042080
3-(tert-butylamino)-4-methyl-N-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide
CID 159915545
3-(azepan-1-ylmethyl)-1-ethylindol-5-ol
CID 117175480
3-(piperidin-1-ylmethyl)-1H-indol-6-ol
CID 84693698
[2-(piperidin-1-ylmethyl)-4-(trifluoromethyl)phenyl]boronic acid
CID 58734126

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylmethyl)-3-(trifluoromethyl)phenol?
The IUPAC name of 4-(azepan-1-ylmethyl)-3-(trifluoromethyl)phenol (CID 117219369) is 4-(azepan-1-ylmethyl)-3-(trifluoromethyl)phenol.
What is the SMILES notation for 4-(azepan-1-ylmethyl)-3-(trifluoromethyl)phenol?
The canonical SMILES for 4-(azepan-1-ylmethyl)-3-(trifluoromethyl)phenol is Oc1ccc(CN2CCCCCC2)c(C(F)(F)F)c1.
What is the InChIKey of 4-(azepan-1-ylmethyl)-3-(trifluoromethyl)phenol?
The InChIKey is SZUKHWSEOQWXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO/c15-14(16,17)13-9-12(19)6-5-11(13)10-18-7-3-1-2-4-8-18/h5-6,9,19H,1-4,7-8,10H2.
What are the key properties of 4-(azepan-1-ylmethyl)-3-(trifluoromethyl)phenol?
4-(azepan-1-ylmethyl)-3-(trifluoromethyl)phenol has a molecular weight of 273.30 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylmethyl)-3-(trifluoromethyl)phenol is sourced from PubChem (CID 117219369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).