3-[2-[(5-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine

C17H15ClFNO — CID 103049253

IUPAC3-[2-[(5-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine
SMILESCc1ccc(OCc2cc(Cl)ccc2F)c(C#CCN)c1
InChIInChI=1S/C17H15ClFNO/c1-12-4-7-17(13(9-12)3-2-8-20)21-11-14-10-15(18)5-6-16(14)19/h4-7,9-10H,8,11,20H2,1H3
InChIKeyLRFKJVOEUDYDPK-UHFFFAOYSA-N
MW303.76 g/mol
LogP3.68
Rot. Bonds3

About 3-[2-[(5-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine

3-[2-[(5-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine (PubChem CID 103049253) has the molecular formula C17H15ClFNO and a molecular weight of 303.76 g/mol. Its IUPAC name is 3-[2-[(5-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[2-[(5-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine
PubChem CID103049253
Molecular FormulaC17H15ClFNO
Molecular Weight303.76 g/mol
Exact Mass303.08
IUPAC Name3-[2-[(5-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine
SMILESCc1ccc(OCc2cc(Cl)ccc2F)c(C#CCN)c1
InChIInChI=1S/C17H15ClFNO/c1-12-4-7-17(13(9-12)3-2-8-20)21-11-14-10-15(18)5-6-16(14)19/h4-7,9-10H,8,11,20H2,1H3
InChIKeyLRFKJVOEUDYDPK-UHFFFAOYSA-N
XLogP3.68
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.76
LogP ≤ 53.68
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-[2-[(3-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine
CID 102858082
3-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-ol
CID 114857333
3-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine
CID 60801205
3-[2-[(2,5-dimethylphenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-amine
CID 61482091
3-[5-methyl-2-[(4-methylphenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 60801508
3-[2-(2,2-difluoroethoxy)-5-methylphenyl]prop-2-yn-1-amine
CID 60921910
3-[5-methyl-2-(pyridin-4-ylmethoxy)phenyl]prop-2-yn-1-amine
CID 54923523
3-[2-[(2-chlorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-ol
CID 60801804
3-[5-methyl-2-(2-methylpropoxy)phenyl]prop-2-yn-1-amine
CID 60801034
4-[2-[(2-fluorophenyl)methoxy]-5-methylphenyl]but-3-yn-1-ol
CID 60800079
3-[2-[(2-methoxy-5-methylphenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 62160017
3-[2-[(2-chloro-4-methylphenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-ol
CID 106868906

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[2-[(5-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine (CID 103049253) is 3-[2-[(5-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[2-[(5-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[2-[(5-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine is Cc1ccc(OCc2cc(Cl)ccc2F)c(C#CCN)c1.
What is the InChIKey of 3-[2-[(5-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine?
The InChIKey is LRFKJVOEUDYDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFNO/c1-12-4-7-17(13(9-12)3-2-8-20)21-11-14-10-15(18)5-6-16(14)19/h4-7,9-10H,8,11,20H2,1H3.
What are the key properties of 3-[2-[(5-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine?
3-[2-[(5-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine has a molecular weight of 303.76 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine is sourced from PubChem (CID 103049253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).