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

C16H12ClF2NO — CID 114857409

IUPAC3-[4-[(4-chloro-2-fluorophenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-amine
SMILESNCC#Cc1ccc(OCc2ccc(Cl)cc2F)cc1F
InChIInChI=1S/C16H12ClF2NO/c17-13-5-3-12(15(18)8-13)10-21-14-6-4-11(2-1-7-20)16(19)9-14/h3-6,8-9H,7,10,20H2
InChIKeyFBOCCIUROQTKIY-UHFFFAOYSA-N
MW307.73 g/mol
LogP3.51
Rot. Bonds3

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

3-[4-[(4-chloro-2-fluorophenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-amine (PubChem CID 114857409) has the molecular formula C16H12ClF2NO and a molecular weight of 307.73 g/mol. Its IUPAC name is 3-[4-[(4-chloro-2-fluorophenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[4-[(4-chloro-2-fluorophenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-amine
PubChem CID114857409
Molecular FormulaC16H12ClF2NO
Molecular Weight307.73 g/mol
Exact Mass307.06
IUPAC Name3-[4-[(4-chloro-2-fluorophenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-amine
SMILESNCC#Cc1ccc(OCc2ccc(Cl)cc2F)cc1F
InChIInChI=1S/C16H12ClF2NO/c17-13-5-3-12(15(18)8-13)10-21-14-6-4-11(2-1-7-20)16(19)9-14/h3-6,8-9H,7,10,20H2
InChIKeyFBOCCIUROQTKIY-UHFFFAOYSA-N
XLogP3.51
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.73
LogP ≤ 53.51
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-[(2,4-difluorophenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-amine
CID 65201874
3-[4-[(2,5-difluorophenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-amine
CID 65201829
3-[2-[(3-chloro-4-fluorophenoxy)methyl]phenyl]prop-2-yn-1-amine
CID 63879183
3-[4-[(3,5-dimethylphenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-amine
CID 65202205
4-[[4-(3-aminoprop-1-ynyl)-3-fluorophenoxy]methyl]benzonitrile
CID 65201682
3-[5-fluoro-2-[(3-fluoro-4-methylphenoxy)methyl]phenyl]prop-2-yn-1-amine
CID 107170200
3-[2-[(3-chloro-4-fluorophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine
CID 63879184
N'-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethane-1,2-diamine
CID 117097512
1-[(4-bromophenoxy)methyl]-4-chloro-2-fluorobenzene
CID 97046774
3-[4-[(4-chlorophenyl)methoxy]-2-methylphenyl]prop-2-yn-1-amine
CID 83134488
3-[3-[(2,5-dichlorophenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-amine
CID 81314508
3-[2-fluoro-4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]prop-2-yn-1-ol
CID 114348433

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-chloro-2-fluorophenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[4-[(4-chloro-2-fluorophenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-amine (CID 114857409) is 3-[4-[(4-chloro-2-fluorophenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[4-[(4-chloro-2-fluorophenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[4-[(4-chloro-2-fluorophenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-amine is NCC#Cc1ccc(OCc2ccc(Cl)cc2F)cc1F.
What is the InChIKey of 3-[4-[(4-chloro-2-fluorophenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-amine?
The InChIKey is FBOCCIUROQTKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF2NO/c17-13-5-3-12(15(18)8-13)10-21-14-6-4-11(2-1-7-20)16(19)9-14/h3-6,8-9H,7,10,20H2.
What are the key properties of 3-[4-[(4-chloro-2-fluorophenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-amine?
3-[4-[(4-chloro-2-fluorophenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-amine has a molecular weight of 307.73 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-chloro-2-fluorophenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-amine is sourced from PubChem (CID 114857409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).