2-(aminomethyl)-2-(4-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-1-ol

C14H20F3NO2 — CID 106508658

IUPAC2-(aminomethyl)-2-(4-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-1-ol
SMILESCc1ccc(C(CN)(CO)CCOCC(F)(F)F)cc1
InChIInChI=1S/C14H20F3NO2/c1-11-2-4-12(5-3-11)13(8-18,9-19)6-7-20-10-14(15,16)17/h2-5,19H,6-10,18H2,1H3
InChIKeyWBYOBOOZPMCKQZ-UHFFFAOYSA-N
MW291.31 g/mol
LogP2.15
Rot. Bonds7

About 2-(aminomethyl)-2-(4-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-1-ol

2-(aminomethyl)-2-(4-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-1-ol (PubChem CID 106508658) has the molecular formula C14H20F3NO2 and a molecular weight of 291.31 g/mol. Its IUPAC name is 2-(aminomethyl)-2-(4-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-1-ol.

Molecular Properties

Compound Name2-(aminomethyl)-2-(4-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-1-ol
PubChem CID106508658
Molecular FormulaC14H20F3NO2
Molecular Weight291.31 g/mol
Exact Mass291.14
IUPAC Name2-(aminomethyl)-2-(4-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-1-ol
SMILESCc1ccc(C(CN)(CO)CCOCC(F)(F)F)cc1
InChIInChI=1S/C14H20F3NO2/c1-11-2-4-12(5-3-11)13(8-18,9-19)6-7-20-10-14(15,16)17/h2-5,19H,6-10,18H2,1H3
InChIKeyWBYOBOOZPMCKQZ-UHFFFAOYSA-N
XLogP2.15
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(aminomethyl)-4-(2-methoxyethoxy)-2-(4-methylphenyl)butan-1-ol
CID 106508588
2-(aminomethyl)-2-(4-fluorophenyl)-4-propoxybutan-1-ol
CID 106505989
2-(aminomethyl)-2-(4-fluorophenyl)-4-(2-methoxyethoxy)butan-1-ol
CID 106505936
2-(aminomethyl)-2-(4-methylphenyl)-4-methylsulfanylbutan-1-ol
CID 106508573
2-(aminomethyl)-2-(4-methylphenyl)undecan-1-ol
CID 106508544
2-(aminomethyl)-4-ethoxy-2-phenylbutan-1-ol
CID 106508031
2-(aminomethyl)-4-butoxy-2-(3-methylphenyl)butan-1-ol
CID 106507309
2-(aminomethyl)-2-(4-fluorophenyl)-4-propan-2-yloxybutan-1-ol
CID 106505969
2-(aminomethyl)-4-methoxy-2-(4-methylphenyl)pentan-1-ol
CID 106508650
2-(aminomethyl)-2-(4-methylphenyl)-4-propan-2-ylsulfonylbutan-1-ol
CID 106730839
2-(aminomethyl)-2-(3-fluorophenyl)-4-(3-methoxypropoxy)butan-1-ol
CID 106507132
2-(aminomethyl)-3-(2-fluorophenyl)-2-(4-methylphenyl)propan-1-ol
CID 106508546

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-2-(4-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-1-ol?
The IUPAC name of 2-(aminomethyl)-2-(4-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-1-ol (CID 106508658) is 2-(aminomethyl)-2-(4-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-1-ol.
What is the SMILES notation for 2-(aminomethyl)-2-(4-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-1-ol?
The canonical SMILES for 2-(aminomethyl)-2-(4-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-1-ol is Cc1ccc(C(CN)(CO)CCOCC(F)(F)F)cc1.
What is the InChIKey of 2-(aminomethyl)-2-(4-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-1-ol?
The InChIKey is WBYOBOOZPMCKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NO2/c1-11-2-4-12(5-3-11)13(8-18,9-19)6-7-20-10-14(15,16)17/h2-5,19H,6-10,18H2,1H3.
What are the key properties of 2-(aminomethyl)-2-(4-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-1-ol?
2-(aminomethyl)-2-(4-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-1-ol has a molecular weight of 291.31 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-2-(4-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-1-ol is sourced from PubChem (CID 106508658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).