3-[3-(cycloheptyloxymethyl)-5-fluorophenyl]prop-2-yn-1-amine

C17H22FNO — CID 79706285

IUPAC3-[3-(cycloheptyloxymethyl)-5-fluorophenyl]prop-2-yn-1-amine
SMILESNCC#Cc1cc(F)cc(COC2CCCCCC2)c1
InChIInChI=1S/C17H22FNO/c18-16-11-14(6-5-9-19)10-15(12-16)13-20-17-7-3-1-2-4-8-17/h10-12,17H,1-4,7-9,13,19H2
InChIKeyDVUWVMBYAWTLQX-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.38
Rot. Bonds3

About 3-[3-(cycloheptyloxymethyl)-5-fluorophenyl]prop-2-yn-1-amine

3-[3-(cycloheptyloxymethyl)-5-fluorophenyl]prop-2-yn-1-amine (PubChem CID 79706285) has the molecular formula C17H22FNO and a molecular weight of 275.37 g/mol. Its IUPAC name is 3-[3-(cycloheptyloxymethyl)-5-fluorophenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[3-(cycloheptyloxymethyl)-5-fluorophenyl]prop-2-yn-1-amine
PubChem CID79706285
Molecular FormulaC17H22FNO
Molecular Weight275.37 g/mol
Exact Mass275.17
IUPAC Name3-[3-(cycloheptyloxymethyl)-5-fluorophenyl]prop-2-yn-1-amine
SMILESNCC#Cc1cc(F)cc(COC2CCCCCC2)c1
InChIInChI=1S/C17H22FNO/c18-16-11-14(6-5-9-19)10-15(12-16)13-20-17-7-3-1-2-4-8-17/h10-12,17H,1-4,7-9,13,19H2
InChIKeyDVUWVMBYAWTLQX-UHFFFAOYSA-N
XLogP3.38
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.38
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-[(4,4-dimethylcyclohexyl)oxymethyl]-5-fluorophenyl]prop-2-yn-1-ol
CID 114341902
3-[3-fluoro-5-[(3-methylcyclohexyl)oxymethyl]phenyl]prop-2-yn-1-ol
CID 79710418
3-[3-[(3-ethoxypiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine
CID 79697073
4-[3-fluoro-5-(oxan-4-yloxymethyl)phenyl]but-3-yn-1-ol
CID 79710124
3-[3-fluoro-5-[(3-methoxypiperidin-1-yl)methyl]phenyl]prop-2-yn-1-amine
CID 102964533
3-[3-fluoro-5-(phenylmethoxymethyl)phenyl]prop-2-yn-1-amine
CID 79706894
3-[3-(cyclopentylmethoxy)-5-fluorophenyl]prop-2-yn-1-amine
CID 81326455
3-[3-[(2-chlorophenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-amine
CID 79706055
3-[3-[(3,4-dimethylpyrrolidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine
CID 79706050
4-[3-(cyclohexylmethoxymethyl)-5-fluorophenyl]but-3-yn-1-ol
CID 79699980
3-[3-fluoro-5-(3-methylcyclohexyl)oxyphenyl]prop-2-yn-1-amine
CID 81325530
3-[3-fluoro-5-[(2-propylpiperidin-1-yl)methyl]phenyl]prop-2-yn-1-amine
CID 83044125

Frequently Asked Questions

What is the IUPAC name of 3-[3-(cycloheptyloxymethyl)-5-fluorophenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[3-(cycloheptyloxymethyl)-5-fluorophenyl]prop-2-yn-1-amine (CID 79706285) is 3-[3-(cycloheptyloxymethyl)-5-fluorophenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[3-(cycloheptyloxymethyl)-5-fluorophenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[3-(cycloheptyloxymethyl)-5-fluorophenyl]prop-2-yn-1-amine is NCC#Cc1cc(F)cc(COC2CCCCCC2)c1.
What is the InChIKey of 3-[3-(cycloheptyloxymethyl)-5-fluorophenyl]prop-2-yn-1-amine?
The InChIKey is DVUWVMBYAWTLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO/c18-16-11-14(6-5-9-19)10-15(12-16)13-20-17-7-3-1-2-4-8-17/h10-12,17H,1-4,7-9,13,19H2.
What are the key properties of 3-[3-(cycloheptyloxymethyl)-5-fluorophenyl]prop-2-yn-1-amine?
3-[3-(cycloheptyloxymethyl)-5-fluorophenyl]prop-2-yn-1-amine has a molecular weight of 275.37 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(cycloheptyloxymethyl)-5-fluorophenyl]prop-2-yn-1-amine is sourced from PubChem (CID 79706285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).