3-[3-(cyclohexylmethoxy)-4-fluorophenyl]prop-2-yn-1-amine

C16H20FNO — CID 114675760

IUPAC3-[3-(cyclohexylmethoxy)-4-fluorophenyl]prop-2-yn-1-amine
SMILESNCC#Cc1ccc(F)c(OCC2CCCCC2)c1
InChIInChI=1S/C16H20FNO/c17-15-9-8-13(7-4-10-18)11-16(15)19-12-14-5-2-1-3-6-14/h8-9,11,14H,1-3,5-6,10,12,18H2
InChIKeyXOQQWCZZWIFUOF-UHFFFAOYSA-N
MW261.34 g/mol
LogP3.10
Rot. Bonds3

About 3-[3-(cyclohexylmethoxy)-4-fluorophenyl]prop-2-yn-1-amine

3-[3-(cyclohexylmethoxy)-4-fluorophenyl]prop-2-yn-1-amine (PubChem CID 114675760) has the molecular formula C16H20FNO and a molecular weight of 261.34 g/mol. Its IUPAC name is 3-[3-(cyclohexylmethoxy)-4-fluorophenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[3-(cyclohexylmethoxy)-4-fluorophenyl]prop-2-yn-1-amine
PubChem CID114675760
Molecular FormulaC16H20FNO
Molecular Weight261.34 g/mol
Exact Mass261.15
IUPAC Name3-[3-(cyclohexylmethoxy)-4-fluorophenyl]prop-2-yn-1-amine
SMILESNCC#Cc1ccc(F)c(OCC2CCCCC2)c1
InChIInChI=1S/C16H20FNO/c17-15-9-8-13(7-4-10-18)11-16(15)19-12-14-5-2-1-3-6-14/h8-9,11,14H,1-3,5-6,10,12,18H2
InChIKeyXOQQWCZZWIFUOF-UHFFFAOYSA-N
XLogP3.10
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(2-cyclopropylethoxy)-4-fluorophenyl]prop-2-yn-1-amine
CID 114675659
3-[4-(cyclopentylmethoxymethyl)-3-fluorophenyl]prop-2-yn-1-amine
CID 66323089
3-[3-(cyclopentylmethoxy)-5-fluorophenyl]prop-2-yn-1-amine
CID 81326455
3-[3-(cyclopentylmethoxymethyl)-4-methoxyphenyl]prop-2-yn-1-amine
CID 66323088
4-tert-butyl-2-(cyclopentylmethoxy)-1-fluorobenzene
CID 135194896
3-[4-[2-(cyclopentylmethoxy)ethoxy]phenyl]prop-2-yn-1-amine
CID 66322876
3-[4-fluoro-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-yn-1-amine
CID 114675731
3-[2-(cyclopentylmethoxy)-5-methoxyphenyl]prop-2-yn-1-amine
CID 104706862
3-[3-[(2-chlorophenyl)methoxy]-4-fluorophenyl]prop-2-yn-1-amine
CID 114675739
[5-(4-chlorobut-1-ynyl)-2-fluorophenoxy]cycloheptane
CID 114675581
4-(3-chloroprop-1-ynyl)-1-(cyclopentylmethoxy)-2-methylbenzene
CID 63419429
1-[3-(cyclopropylmethoxy)-4-fluorophenyl]cyclopropan-1-amine
CID 134541422

Frequently Asked Questions

What is the IUPAC name of 3-[3-(cyclohexylmethoxy)-4-fluorophenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[3-(cyclohexylmethoxy)-4-fluorophenyl]prop-2-yn-1-amine (CID 114675760) is 3-[3-(cyclohexylmethoxy)-4-fluorophenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[3-(cyclohexylmethoxy)-4-fluorophenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[3-(cyclohexylmethoxy)-4-fluorophenyl]prop-2-yn-1-amine is NCC#Cc1ccc(F)c(OCC2CCCCC2)c1.
What is the InChIKey of 3-[3-(cyclohexylmethoxy)-4-fluorophenyl]prop-2-yn-1-amine?
The InChIKey is XOQQWCZZWIFUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO/c17-15-9-8-13(7-4-10-18)11-16(15)19-12-14-5-2-1-3-6-14/h8-9,11,14H,1-3,5-6,10,12,18H2.
What are the key properties of 3-[3-(cyclohexylmethoxy)-4-fluorophenyl]prop-2-yn-1-amine?
3-[3-(cyclohexylmethoxy)-4-fluorophenyl]prop-2-yn-1-amine has a molecular weight of 261.34 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(cyclohexylmethoxy)-4-fluorophenyl]prop-2-yn-1-amine is sourced from PubChem (CID 114675760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).