4-[(4-ethylazepan-1-yl)methyl]-2-(trifluoromethyl)phenol

C16H22F3NO — CID 82965038

IUPAC4-[(4-ethylazepan-1-yl)methyl]-2-(trifluoromethyl)phenol
SMILESCCC1CCCN(Cc2ccc(O)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H22F3NO/c1-2-12-4-3-8-20(9-7-12)11-13-5-6-15(21)14(10-13)16(17,18)19/h5-6,10,12,21H,2-4,7-9,11H2,1H3
InChIKeyVZNDVZNZAHKECM-UHFFFAOYSA-N
MW301.35 g/mol
LogP4.42
Rot. Bonds3

About 4-[(4-ethylazepan-1-yl)methyl]-2-(trifluoromethyl)phenol

4-[(4-ethylazepan-1-yl)methyl]-2-(trifluoromethyl)phenol (PubChem CID 82965038) has the molecular formula C16H22F3NO and a molecular weight of 301.35 g/mol. Its IUPAC name is 4-[(4-ethylazepan-1-yl)methyl]-2-(trifluoromethyl)phenol.

Molecular Properties

Compound Name4-[(4-ethylazepan-1-yl)methyl]-2-(trifluoromethyl)phenol
PubChem CID82965038
Molecular FormulaC16H22F3NO
Molecular Weight301.35 g/mol
Exact Mass301.17
IUPAC Name4-[(4-ethylazepan-1-yl)methyl]-2-(trifluoromethyl)phenol
SMILESCCC1CCCN(Cc2ccc(O)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H22F3NO/c1-2-12-4-3-8-20(9-7-12)11-13-5-6-15(21)14(10-13)16(17,18)19/h5-6,10,12,21H,2-4,7-9,11H2,1H3
InChIKeyVZNDVZNZAHKECM-UHFFFAOYSA-N
XLogP4.42
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(3-methoxypiperidin-1-yl)methyl]-2-(trifluoromethyl)phenol
CID 102969250
2-bromo-4-[(4-ethylpiperidin-1-yl)methyl]phenol
CID 82985669
[4-[(4-ethylazepan-1-yl)methyl]phenyl]methanol
CID 112631282
4-[(3-methoxypyrrolidin-1-yl)methyl]-2-(trifluoromethyl)phenol
CID 103542210
4-[(3,4-dimethylpyrrolidin-1-yl)methyl]-2-(trifluoromethyl)phenol
CID 82983584
4-[(3,5-dimethylpiperidin-1-yl)methyl]-2-(trifluoromethyl)phenol
CID 82975162
2-fluoro-4-[(4-propylpiperidin-1-yl)methyl]phenol
CID 107694032
2-methoxy-5-[(4-propylazepan-1-yl)methyl]phenol
CID 82980525
2-(trifluoromethyl)-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenol
CID 82964689
4-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]-2-(trifluoromethyl)phenol
CID 82958502
4-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine
CID 118331263
4-ethyl-1-[(4-methylphenyl)methyl]piperidine
CID 144879966

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylazepan-1-yl)methyl]-2-(trifluoromethyl)phenol?
The IUPAC name of 4-[(4-ethylazepan-1-yl)methyl]-2-(trifluoromethyl)phenol (CID 82965038) is 4-[(4-ethylazepan-1-yl)methyl]-2-(trifluoromethyl)phenol.
What is the SMILES notation for 4-[(4-ethylazepan-1-yl)methyl]-2-(trifluoromethyl)phenol?
The canonical SMILES for 4-[(4-ethylazepan-1-yl)methyl]-2-(trifluoromethyl)phenol is CCC1CCCN(Cc2ccc(O)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-[(4-ethylazepan-1-yl)methyl]-2-(trifluoromethyl)phenol?
The InChIKey is VZNDVZNZAHKECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NO/c1-2-12-4-3-8-20(9-7-12)11-13-5-6-15(21)14(10-13)16(17,18)19/h5-6,10,12,21H,2-4,7-9,11H2,1H3.
What are the key properties of 4-[(4-ethylazepan-1-yl)methyl]-2-(trifluoromethyl)phenol?
4-[(4-ethylazepan-1-yl)methyl]-2-(trifluoromethyl)phenol has a molecular weight of 301.35 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethylazepan-1-yl)methyl]-2-(trifluoromethyl)phenol is sourced from PubChem (CID 82965038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).