[4-[2-fluoro-3-(trifluoromethyl)phenyl]-3-phenylmethoxyphenyl]methanamine;hydrochloride

C21H18ClF4NO — CID 176508465

IUPAC[4-[2-fluoro-3-(trifluoromethyl)phenyl]-3-phenylmethoxyphenyl]methanamine;hydrochloride
SMILESCl.NCc1ccc(-c2cccc(C(F)(F)F)c2F)c(OCc2ccccc2)c1
InChIInChI=1S/C21H17F4NO.ClH/c22-20-17(7-4-8-18(20)21(23,24)25)16-10-9-15(12-26)11-19(16)27-13-14-5-2-1-3-6-14;/h1-11H,12-13,26H2;1H
InChIKeySXQJSHCBKCYJMN-UHFFFAOYSA-N
MW411.83 g/mol
LogP5.97
Rot. Bonds5

About [4-[2-fluoro-3-(trifluoromethyl)phenyl]-3-phenylmethoxyphenyl]methanamine;hydrochloride

[4-[2-fluoro-3-(trifluoromethyl)phenyl]-3-phenylmethoxyphenyl]methanamine;hydrochloride (PubChem CID 176508465) has the molecular formula C21H18ClF4NO and a molecular weight of 411.83 g/mol. Its IUPAC name is [4-[2-fluoro-3-(trifluoromethyl)phenyl]-3-phenylmethoxyphenyl]methanamine;hydrochloride.

Molecular Properties

Compound Name[4-[2-fluoro-3-(trifluoromethyl)phenyl]-3-phenylmethoxyphenyl]methanamine;hydrochloride
PubChem CID176508465
Molecular FormulaC21H18ClF4NO
Molecular Weight411.83 g/mol
Exact Mass411.10
IUPAC Name[4-[2-fluoro-3-(trifluoromethyl)phenyl]-3-phenylmethoxyphenyl]methanamine;hydrochloride
SMILESCl.NCc1ccc(-c2cccc(C(F)(F)F)c2F)c(OCc2ccccc2)c1
InChIInChI=1S/C21H17F4NO.ClH/c22-20-17(7-4-8-18(20)21(23,24)25)16-10-9-15(12-26)11-19(16)27-13-14-5-2-1-3-6-14;/h1-11H,12-13,26H2;1H
InChIKeySXQJSHCBKCYJMN-UHFFFAOYSA-N
XLogP5.97
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.83
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[4-(3-chloro-5-fluorophenyl)-3-phenylmethoxyphenyl]methanamine;hydrochloride
CID 176508497
[4-(3,5-dichlorophenyl)-3-phenylmethoxyphenyl]methanamine
CID 176508500
[4-(2,5-dimethoxyphenyl)-3-phenylmethoxyphenyl]methanamine;hydrochloride
CID 176508461
[4-(3-ethoxyphenyl)-3-phenylmethoxyphenyl]methanamine;hydrochloride
CID 176508425
1-(2,3-difluorophenyl)-4-ethynyl-2-phenylmethoxybenzene
CID 176508548
ethane;1-phenylmethoxy-2-(trifluoromethyl)benzene
CID 144801001
(4-methoxy-3-phenylmethoxyphenyl)methanamine
CID 12649335
1-phenyl-3-[[2-(trifluoromethyl)phenoxy]methyl]benzene
CID 91062970
(3-iodo-4-phenylmethoxyphenyl)methanamine
CID 169488711
4-(aminomethyl)-2-phenylmethoxybenzonitrile
CID 22476142
[4-(3-fluoro-4-phenylmethoxyphenoxy)phenyl]methanamine
CID 143961012
[3-(pyrimidin-5-ylmethoxy)-4-(trifluoromethyl)phenyl]methanamine
CID 174335229

Frequently Asked Questions

What is the IUPAC name of [4-[2-fluoro-3-(trifluoromethyl)phenyl]-3-phenylmethoxyphenyl]methanamine;hydrochloride?
The IUPAC name of [4-[2-fluoro-3-(trifluoromethyl)phenyl]-3-phenylmethoxyphenyl]methanamine;hydrochloride (CID 176508465) is [4-[2-fluoro-3-(trifluoromethyl)phenyl]-3-phenylmethoxyphenyl]methanamine;hydrochloride.
What is the SMILES notation for [4-[2-fluoro-3-(trifluoromethyl)phenyl]-3-phenylmethoxyphenyl]methanamine;hydrochloride?
The canonical SMILES for [4-[2-fluoro-3-(trifluoromethyl)phenyl]-3-phenylmethoxyphenyl]methanamine;hydrochloride is Cl.NCc1ccc(-c2cccc(C(F)(F)F)c2F)c(OCc2ccccc2)c1.
What is the InChIKey of [4-[2-fluoro-3-(trifluoromethyl)phenyl]-3-phenylmethoxyphenyl]methanamine;hydrochloride?
The InChIKey is SXQJSHCBKCYJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4NO.ClH/c22-20-17(7-4-8-18(20)21(23,24)25)16-10-9-15(12-26)11-19(16)27-13-14-5-2-1-3-6-14;/h1-11H,12-13,26H2;1H.
What are the key properties of [4-[2-fluoro-3-(trifluoromethyl)phenyl]-3-phenylmethoxyphenyl]methanamine;hydrochloride?
[4-[2-fluoro-3-(trifluoromethyl)phenyl]-3-phenylmethoxyphenyl]methanamine;hydrochloride has a molecular weight of 411.83 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-fluoro-3-(trifluoromethyl)phenyl]-3-phenylmethoxyphenyl]methanamine;hydrochloride is sourced from PubChem (CID 176508465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).