3-[4-[(3-chloro-4-fluorophenyl)methoxy]phenyl]prop-2-yn-1-amine

C16H13ClFNO — CID 103040611

IUPAC3-[4-[(3-chloro-4-fluorophenyl)methoxy]phenyl]prop-2-yn-1-amine
SMILESNCC#Cc1ccc(OCc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C16H13ClFNO/c17-15-10-13(5-8-16(15)18)11-20-14-6-3-12(4-7-14)2-1-9-19/h3-8,10H,9,11,19H2
InChIKeyPMIOQPZAMVJNCA-UHFFFAOYSA-N
MW289.74 g/mol
LogP3.37
Rot. Bonds3

About 3-[4-[(3-chloro-4-fluorophenyl)methoxy]phenyl]prop-2-yn-1-amine

3-[4-[(3-chloro-4-fluorophenyl)methoxy]phenyl]prop-2-yn-1-amine (PubChem CID 103040611) has the molecular formula C16H13ClFNO and a molecular weight of 289.74 g/mol. Its IUPAC name is 3-[4-[(3-chloro-4-fluorophenyl)methoxy]phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[4-[(3-chloro-4-fluorophenyl)methoxy]phenyl]prop-2-yn-1-amine
PubChem CID103040611
Molecular FormulaC16H13ClFNO
Molecular Weight289.74 g/mol
Exact Mass289.07
IUPAC Name3-[4-[(3-chloro-4-fluorophenyl)methoxy]phenyl]prop-2-yn-1-amine
SMILESNCC#Cc1ccc(OCc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C16H13ClFNO/c17-15-10-13(5-8-16(15)18)11-20-14-6-3-12(4-7-14)2-1-9-19/h3-8,10H,9,11,19H2
InChIKeyPMIOQPZAMVJNCA-UHFFFAOYSA-N
XLogP3.37
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.74
LogP ≤ 53.37
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-[4-[(3-chlorophenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 60800997
[4-[(3-chloro-4-fluorophenoxy)methyl]phenyl]methanamine
CID 63880371
1-[(3-chloro-4-fluorophenyl)methoxy]-3-(3-chloroprop-1-ynyl)-5-fluorobenzene
CID 103040606
3-[4-[(4-methylsulfanylphenoxy)methyl]phenyl]prop-2-yn-1-amine
CID 63649226
2-chloro-5-[(3-chloro-4-fluorophenoxy)methyl]aniline
CID 63880017
4-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,2-difluorobenzene
CID 82914835
(1S)-1-[4-[(3-chloro-4-fluorophenyl)methoxy]phenyl]ethanamine
CID 103037850
3-[2-[(3-chloro-4-fluorophenoxy)methyl]phenyl]prop-2-yn-1-amine
CID 63879183
3-[2-[(3-chloro-4-fluorophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine
CID 63879184
3-[5-[(3,4-difluorophenyl)methoxy]-3-pyridinyl]prop-2-yn-1-amine
CID 82922857
3-[4-[(4-chloro-3-fluorophenoxy)methyl]phenyl]prop-2-yn-1-ol
CID 82717242
5-[(3-chloro-4-fluorophenyl)methoxy]-2-methylaniline
CID 114252440

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-chloro-4-fluorophenyl)methoxy]phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[4-[(3-chloro-4-fluorophenyl)methoxy]phenyl]prop-2-yn-1-amine (CID 103040611) is 3-[4-[(3-chloro-4-fluorophenyl)methoxy]phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[4-[(3-chloro-4-fluorophenyl)methoxy]phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[4-[(3-chloro-4-fluorophenyl)methoxy]phenyl]prop-2-yn-1-amine is NCC#Cc1ccc(OCc2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of 3-[4-[(3-chloro-4-fluorophenyl)methoxy]phenyl]prop-2-yn-1-amine?
The InChIKey is PMIOQPZAMVJNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNO/c17-15-10-13(5-8-16(15)18)11-20-14-6-3-12(4-7-14)2-1-9-19/h3-8,10H,9,11,19H2.
What are the key properties of 3-[4-[(3-chloro-4-fluorophenyl)methoxy]phenyl]prop-2-yn-1-amine?
3-[4-[(3-chloro-4-fluorophenyl)methoxy]phenyl]prop-2-yn-1-amine has a molecular weight of 289.74 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-chloro-4-fluorophenyl)methoxy]phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 103040611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).