2-[(3,3,3-trifluoro-1-phenylpropyl)amino]butan-1-ol

C13H18F3NO — CID 43771162

IUPAC2-[(3,3,3-trifluoro-1-phenylpropyl)amino]butan-1-ol
SMILESCCC(CO)NC(CC(F)(F)F)c1ccccc1
InChIInChI=1S/C13H18F3NO/c1-2-11(9-18)17-12(8-13(14,15)16)10-6-4-3-5-7-10/h3-7,11-12,17-18H,2,8-9H2,1H3
InChIKeyKNQOIRSEKFDRAC-UHFFFAOYSA-N
MW261.29 g/mol
LogP3.04
Rot. Bonds6

About 2-[(3,3,3-trifluoro-1-phenylpropyl)amino]butan-1-ol

2-[(3,3,3-trifluoro-1-phenylpropyl)amino]butan-1-ol (PubChem CID 43771162) has the molecular formula C13H18F3NO and a molecular weight of 261.29 g/mol. Its IUPAC name is 2-[(3,3,3-trifluoro-1-phenylpropyl)amino]butan-1-ol.

Molecular Properties

Compound Name2-[(3,3,3-trifluoro-1-phenylpropyl)amino]butan-1-ol
PubChem CID43771162
Molecular FormulaC13H18F3NO
Molecular Weight261.29 g/mol
Exact Mass261.13
IUPAC Name2-[(3,3,3-trifluoro-1-phenylpropyl)amino]butan-1-ol
SMILESCCC(CO)NC(CC(F)(F)F)c1ccccc1
InChIInChI=1S/C13H18F3NO/c1-2-11(9-18)17-12(8-13(14,15)16)10-6-4-3-5-7-10/h3-7,11-12,17-18H,2,8-9H2,1H3
InChIKeyKNQOIRSEKFDRAC-UHFFFAOYSA-N
XLogP3.04
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[[(1S)-1-phenylpropyl]amino]butan-1-ol
CID 28723478
3,3,3-trifluoro-1-phenyl-N-(1-phenylethyl)propan-1-amine
CID 43755979
N-ethyl-3,3,3-trifluoro-1-phenylpropan-1-amine
CID 43489138
N-(3,3,3-trifluoro-1-phenylpropyl)hex-1-yn-3-amine
CID 106226313
2-(heptan-4-ylamino)-2-phenylethanol
CID 55160187
(2R)-2-phenyl-2-(1-phenylbutan-2-ylamino)ethanol
CID 103788766
(2R)-2-[(2-methyl-1-phenylpropyl)amino]butan-1-ol
CID 103922515
2-(4,4,4-trifluorobutan-2-ylamino)butan-1-ol
CID 115705335
(2S)-2-[1-(4-ethylphenyl)propylamino]butan-1-ol
CID 104980386
2,2-difluoro-3-[(3,3,3-trifluoro-1-phenylpropyl)amino]propan-1-ol
CID 106172903
(2R)-2-phenyl-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]ethanol
CID 10946349
(2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]butane-1,4-diol
CID 15449405

Frequently Asked Questions

What is the IUPAC name of 2-[(3,3,3-trifluoro-1-phenylpropyl)amino]butan-1-ol?
The IUPAC name of 2-[(3,3,3-trifluoro-1-phenylpropyl)amino]butan-1-ol (CID 43771162) is 2-[(3,3,3-trifluoro-1-phenylpropyl)amino]butan-1-ol.
What is the SMILES notation for 2-[(3,3,3-trifluoro-1-phenylpropyl)amino]butan-1-ol?
The canonical SMILES for 2-[(3,3,3-trifluoro-1-phenylpropyl)amino]butan-1-ol is CCC(CO)NC(CC(F)(F)F)c1ccccc1.
What is the InChIKey of 2-[(3,3,3-trifluoro-1-phenylpropyl)amino]butan-1-ol?
The InChIKey is KNQOIRSEKFDRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO/c1-2-11(9-18)17-12(8-13(14,15)16)10-6-4-3-5-7-10/h3-7,11-12,17-18H,2,8-9H2,1H3.
What are the key properties of 2-[(3,3,3-trifluoro-1-phenylpropyl)amino]butan-1-ol?
2-[(3,3,3-trifluoro-1-phenylpropyl)amino]butan-1-ol has a molecular weight of 261.29 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3,3-trifluoro-1-phenylpropyl)amino]butan-1-ol is sourced from PubChem (CID 43771162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).