3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)-N-methylpropan-1-amine;hydrochloride

C19H19ClF7NO — CID 87305491

IUPAC3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)-N-methylpropan-1-amine;hydrochloride
SMILESCNCC(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(F)cc1.Cl
InChIInChI=1S/C19H18F7NO.ClH/c1-27-9-14(13-2-4-17(20)5-3-13)11-28-10-12-6-15(18(21,22)23)8-16(7-12)19(24,25)26;/h2-8,14,27H,9-11H2,1H3;1H
InChIKeyPTQBXGXPPKMBGB-UHFFFAOYSA-N
MW445.81 g/mol
LogP5.80
Rot. Bonds7

About 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)-N-methylpropan-1-amine;hydrochloride

3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)-N-methylpropan-1-amine;hydrochloride (PubChem CID 87305491) has the molecular formula C19H19ClF7NO and a molecular weight of 445.81 g/mol. Its IUPAC name is 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)-N-methylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)-N-methylpropan-1-amine;hydrochloride
PubChem CID87305491
Molecular FormulaC19H19ClF7NO
Molecular Weight445.81 g/mol
Exact Mass445.10
IUPAC Name3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)-N-methylpropan-1-amine;hydrochloride
SMILESCNCC(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(F)cc1.Cl
InChIInChI=1S/C19H18F7NO.ClH/c1-27-9-14(13-2-4-17(20)5-3-13)11-28-10-12-6-15(18(21,22)23)8-16(7-12)19(24,25)26;/h2-8,14,27H,9-11H2,1H3;1H
InChIKeyPTQBXGXPPKMBGB-UHFFFAOYSA-N
XLogP5.80
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.81
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]-1-methylpyridin-1-ium-3-carboxamide
CID 87304802
N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]-N-methylpyridine-4-carboxamide
CID 87305174
N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]-N-methylpiperidine-4-carboxamide
CID 87305620
N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-4-(diethylamino)benzamide;hydrochloride
CID 87305278
ethyl 4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]carbamoyl]benzoate
CID 87306026
[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-phenylcarbamic acid
CID 87304832
(3S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(3,4-dichlorophenyl)butan-1-ol
CID 18392753
[4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]carbamoyl]phenyl]-tert-butylcarbamic acid
CID 89103512
2-(4-fluorophenyl)-N-methyl-3-phenylpropan-1-amine
CID 79441486
N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-2,6-dichloropyridine-3-carboxamide
CID 87306390
(2S)-2-(4-fluorophenyl)-N-methylpent-4-en-1-amine;N-[(2S)-2-(4-fluorophenyl)pent-4-enyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 161114173
1-[(3-fluorophenyl)methoxymethyl]-3,5-bis(trifluoromethyl)benzene
CID 87305693

Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)-N-methylpropan-1-amine;hydrochloride?
The IUPAC name of 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)-N-methylpropan-1-amine;hydrochloride (CID 87305491) is 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)-N-methylpropan-1-amine;hydrochloride.
What is the SMILES notation for 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)-N-methylpropan-1-amine;hydrochloride?
The canonical SMILES for 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)-N-methylpropan-1-amine;hydrochloride is CNCC(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(F)cc1.Cl.
What is the InChIKey of 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)-N-methylpropan-1-amine;hydrochloride?
The InChIKey is PTQBXGXPPKMBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F7NO.ClH/c1-27-9-14(13-2-4-17(20)5-3-13)11-28-10-12-6-15(18(21,22)23)8-16(7-12)19(24,25)26;/h2-8,14,27H,9-11H2,1H3;1H.
What are the key properties of 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)-N-methylpropan-1-amine;hydrochloride?
3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)-N-methylpropan-1-amine;hydrochloride has a molecular weight of 445.81 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)-N-methylpropan-1-amine;hydrochloride is sourced from PubChem (CID 87305491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).