3-[3-fluoro-4-(3,3,3-trifluoropropoxymethyl)phenyl]prop-2-yn-1-amine

C13H13F4NO — CID 82954541

IUPAC3-[3-fluoro-4-(3,3,3-trifluoropropoxymethyl)phenyl]prop-2-yn-1-amine
SMILESNCC#Cc1ccc(COCCC(F)(F)F)c(F)c1
InChIInChI=1S/C13H13F4NO/c14-12-8-10(2-1-6-18)3-4-11(12)9-19-7-5-13(15,16)17/h3-4,8H,5-7,9,18H2
InChIKeyZKDGCOPTTOCTSZ-UHFFFAOYSA-N
MW275.25 g/mol
LogP2.60
Rot. Bonds4

About 3-[3-fluoro-4-(3,3,3-trifluoropropoxymethyl)phenyl]prop-2-yn-1-amine

3-[3-fluoro-4-(3,3,3-trifluoropropoxymethyl)phenyl]prop-2-yn-1-amine (PubChem CID 82954541) has the molecular formula C13H13F4NO and a molecular weight of 275.25 g/mol. Its IUPAC name is 3-[3-fluoro-4-(3,3,3-trifluoropropoxymethyl)phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[3-fluoro-4-(3,3,3-trifluoropropoxymethyl)phenyl]prop-2-yn-1-amine
PubChem CID82954541
Molecular FormulaC13H13F4NO
Molecular Weight275.25 g/mol
Exact Mass275.09
IUPAC Name3-[3-fluoro-4-(3,3,3-trifluoropropoxymethyl)phenyl]prop-2-yn-1-amine
SMILESNCC#Cc1ccc(COCCC(F)(F)F)c(F)c1
InChIInChI=1S/C13H13F4NO/c14-12-8-10(2-1-6-18)3-4-11(12)9-19-7-5-13(15,16)17/h3-4,8H,5-7,9,18H2
InChIKeyZKDGCOPTTOCTSZ-UHFFFAOYSA-N
XLogP2.60
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.25
LogP ≤ 52.60
H-Bond Donors ≤ 51
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

4-[3-fluoro-4-(3,3,3-trifluoropropoxymethyl)phenyl]but-3-yn-1-ol
CID 82958874
3-[4-(butoxymethyl)-3-fluorophenyl]prop-2-yn-1-amine
CID 54970210
3-[3-fluoro-4-[2-(2-methylpropoxy)ethoxymethyl]phenyl]prop-2-yn-1-amine
CID 106448594
3-[3-fluoro-4-[3-(2-methoxyethoxy)propoxymethyl]phenyl]prop-2-yn-1-amine
CID 103404213
3-[3-fluoro-4-[(2-methylpropan-2-yl)oxymethyl]phenyl]prop-2-yn-1-amine
CID 54969911
3-[4-(cyclopentylmethoxymethyl)-3-fluorophenyl]prop-2-yn-1-amine
CID 66323089
3-[3-fluoro-4-[(3-methoxy-3-methylbutoxy)methyl]phenyl]prop-2-yn-1-ol
CID 106666501
3-[4-[2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]prop-2-yn-1-amine
CID 82955918
[3-fluoro-4-(3,3,3-trifluoropropoxymethyl)phenyl]boronic acid
CID 82955917
3-fluoro-N'-hydroxy-4-(3,3,3-trifluoropropoxymethyl)benzenecarboximidamide
CID 82955096
3-[4-(tert-butylsulfanylmethyl)-3-fluorophenyl]prop-2-yn-1-amine
CID 54970014
3-[3-(3,3,3-trifluoropropoxy)phenyl]prop-2-yn-1-amine
CID 64566759

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-(3,3,3-trifluoropropoxymethyl)phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[3-fluoro-4-(3,3,3-trifluoropropoxymethyl)phenyl]prop-2-yn-1-amine (CID 82954541) is 3-[3-fluoro-4-(3,3,3-trifluoropropoxymethyl)phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[3-fluoro-4-(3,3,3-trifluoropropoxymethyl)phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[3-fluoro-4-(3,3,3-trifluoropropoxymethyl)phenyl]prop-2-yn-1-amine is NCC#Cc1ccc(COCCC(F)(F)F)c(F)c1.
What is the InChIKey of 3-[3-fluoro-4-(3,3,3-trifluoropropoxymethyl)phenyl]prop-2-yn-1-amine?
The InChIKey is ZKDGCOPTTOCTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4NO/c14-12-8-10(2-1-6-18)3-4-11(12)9-19-7-5-13(15,16)17/h3-4,8H,5-7,9,18H2.
What are the key properties of 3-[3-fluoro-4-(3,3,3-trifluoropropoxymethyl)phenyl]prop-2-yn-1-amine?
3-[3-fluoro-4-(3,3,3-trifluoropropoxymethyl)phenyl]prop-2-yn-1-amine has a molecular weight of 275.25 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-(3,3,3-trifluoropropoxymethyl)phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 82954541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).