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

C16H13ClFNO — CID 60801179

IUPAC3-[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]prop-2-yn-1-amine
SMILESNCC#Cc1cccc(OCc2ccc(F)cc2Cl)c1
InChIInChI=1S/C16H13ClFNO/c17-16-10-14(18)7-6-13(16)11-20-15-5-1-3-12(9-15)4-2-8-19/h1,3,5-7,9-10H,8,11,19H2
InChIKeyJCPPPRVECRRQHK-UHFFFAOYSA-N
MW289.74 g/mol
LogP3.37
Rot. Bonds3

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

3-[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]prop-2-yn-1-amine (PubChem CID 60801179) has the molecular formula C16H13ClFNO and a molecular weight of 289.74 g/mol. Its IUPAC name is 3-[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]prop-2-yn-1-amine
PubChem CID60801179
Molecular FormulaC16H13ClFNO
Molecular Weight289.74 g/mol
Exact Mass289.07
IUPAC Name3-[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]prop-2-yn-1-amine
SMILESNCC#Cc1cccc(OCc2ccc(F)cc2Cl)c1
InChIInChI=1S/C16H13ClFNO/c17-16-10-14(18)7-6-13(16)11-20-15-5-1-3-12(9-15)4-2-8-19/h1,3,5-7,9-10H,8,11,19H2
InChIKeyJCPPPRVECRRQHK-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-[3-[(2,4-difluorophenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 62197838
3-[3-[(3-fluorophenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 55025222
3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 60801178
3-[3-[(2-chloro-5-fluorophenyl)methoxy]phenyl]prop-2-yn-1-ol
CID 102619434
2-chloro-1-[[3-[[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]disulfanyl]phenoxy]methyl]-4-fluorobenzene
CID 155776367
3-[3-[(2-chloro-4-methylphenyl)methoxy]phenyl]prop-2-yn-1-ol
CID 106868904
4-chloro-1-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluorobenzene
CID 114857364
1-chloro-3-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluorobenzene
CID 102858065
4-[[4-(3-aminoprop-1-ynyl)phenoxy]methyl]-3-chlorobenzonitrile
CID 102669461
4-[3-[(4-fluoro-2-methylphenyl)methoxy]phenyl]but-3-yn-1-ol
CID 114348429
3-[2-[(3,5-difluorophenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-amine
CID 62784135
3-[3-[(5-chloro-2-fluorophenyl)methoxy]phenyl]prop-2-yn-1-ol
CID 103049220

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]prop-2-yn-1-amine (CID 60801179) is 3-[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]prop-2-yn-1-amine is NCC#Cc1cccc(OCc2ccc(F)cc2Cl)c1.
What is the InChIKey of 3-[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]prop-2-yn-1-amine?
The InChIKey is JCPPPRVECRRQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNO/c17-16-10-14(18)7-6-13(16)11-20-15-5-1-3-12(9-15)4-2-8-19/h1,3,5-7,9-10H,8,11,19H2.
What are the key properties of 3-[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]prop-2-yn-1-amine?
3-[3-[(2-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-[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 60801179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).