2-(pent-4-ynylamino)-1-[3-(trifluoromethyl)phenyl]ethanol

C14H16F3NO — CID 106221281

IUPAC2-(pent-4-ynylamino)-1-[3-(trifluoromethyl)phenyl]ethanol
SMILESC#CCCCNCC(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H16F3NO/c1-2-3-4-8-18-10-13(19)11-6-5-7-12(9-11)14(15,16)17/h1,5-7,9,13,18-19H,3-4,8,10H2
InChIKeyCTFRJSTVLXCWCS-UHFFFAOYSA-N
MW271.28 g/mol
LogP2.74
Rot. Bonds6

About 2-(pent-4-ynylamino)-1-[3-(trifluoromethyl)phenyl]ethanol

2-(pent-4-ynylamino)-1-[3-(trifluoromethyl)phenyl]ethanol (PubChem CID 106221281) has the molecular formula C14H16F3NO and a molecular weight of 271.28 g/mol. Its IUPAC name is 2-(pent-4-ynylamino)-1-[3-(trifluoromethyl)phenyl]ethanol.

Molecular Properties

Compound Name2-(pent-4-ynylamino)-1-[3-(trifluoromethyl)phenyl]ethanol
PubChem CID106221281
Molecular FormulaC14H16F3NO
Molecular Weight271.28 g/mol
Exact Mass271.12
IUPAC Name2-(pent-4-ynylamino)-1-[3-(trifluoromethyl)phenyl]ethanol
SMILESC#CCCCNCC(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H16F3NO/c1-2-3-4-8-18-10-13(19)11-6-5-7-12(9-11)14(15,16)17/h1,5-7,9,13,18-19H,3-4,8,10H2
InChIKeyCTFRJSTVLXCWCS-UHFFFAOYSA-N
XLogP2.74
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2-hydroxyethoxy)propylamino]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 106309771
2-(3-ethoxypropylamino)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 60901091
1-[3-(trifluoromethyl)phenyl]-2-[2-(trifluoromethylsulfanyl)ethylamino]ethanol
CID 106429233
2-(2-butoxyethylamino)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 61171276
1-(4-fluorophenyl)-2-(pent-4-ynylamino)ethanol
CID 106221436
2-(propan-2-ylamino)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 60903667
1-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3-prop-2-ynylurea
CID 111108600
2-[(4-bromothiophen-2-yl)methylamino]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 60969473
2-(furan-3-ylmethylamino)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 115618244
2-amino-1-[3-(trifluoromethyl)phenyl]ethanol
CID 30514
2-(thian-2-ylmethylamino)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 80595597
(2R)-2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethoxy]phenyl]propanoic acid
CID 67790270

Frequently Asked Questions

What is the IUPAC name of 2-(pent-4-ynylamino)-1-[3-(trifluoromethyl)phenyl]ethanol?
The IUPAC name of 2-(pent-4-ynylamino)-1-[3-(trifluoromethyl)phenyl]ethanol (CID 106221281) is 2-(pent-4-ynylamino)-1-[3-(trifluoromethyl)phenyl]ethanol.
What is the SMILES notation for 2-(pent-4-ynylamino)-1-[3-(trifluoromethyl)phenyl]ethanol?
The canonical SMILES for 2-(pent-4-ynylamino)-1-[3-(trifluoromethyl)phenyl]ethanol is C#CCCCNCC(O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(pent-4-ynylamino)-1-[3-(trifluoromethyl)phenyl]ethanol?
The InChIKey is CTFRJSTVLXCWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO/c1-2-3-4-8-18-10-13(19)11-6-5-7-12(9-11)14(15,16)17/h1,5-7,9,13,18-19H,3-4,8,10H2.
What are the key properties of 2-(pent-4-ynylamino)-1-[3-(trifluoromethyl)phenyl]ethanol?
2-(pent-4-ynylamino)-1-[3-(trifluoromethyl)phenyl]ethanol has a molecular weight of 271.28 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pent-4-ynylamino)-1-[3-(trifluoromethyl)phenyl]ethanol is sourced from PubChem (CID 106221281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).