(3,5-difluoro-4-pent-3-ynoxyphenyl)methanamine

C12H13F2NO — CID 104805321

IUPAC(3,5-difluoro-4-pent-3-ynoxyphenyl)methanamine
SMILESCC#CCCOc1c(F)cc(CN)cc1F
InChIInChI=1S/C12H13F2NO/c1-2-3-4-5-16-12-10(13)6-9(8-15)7-11(12)14/h6-7H,4-5,8,15H2,1H3
InChIKeyPYPXGKHYMLAMTB-UHFFFAOYSA-N
MW225.24 g/mol
LogP2.22
Rot. Bonds4

About (3,5-difluoro-4-pent-3-ynoxyphenyl)methanamine

(3,5-difluoro-4-pent-3-ynoxyphenyl)methanamine (PubChem CID 104805321) has the molecular formula C12H13F2NO and a molecular weight of 225.24 g/mol. Its IUPAC name is (3,5-difluoro-4-pent-3-ynoxyphenyl)methanamine.

Molecular Properties

Compound Name(3,5-difluoro-4-pent-3-ynoxyphenyl)methanamine
PubChem CID104805321
Molecular FormulaC12H13F2NO
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name(3,5-difluoro-4-pent-3-ynoxyphenyl)methanamine
SMILESCC#CCCOc1c(F)cc(CN)cc1F
InChIInChI=1S/C12H13F2NO/c1-2-3-4-5-16-12-10(13)6-9(8-15)7-11(12)14/h6-7H,4-5,8,15H2,1H3
InChIKeyPYPXGKHYMLAMTB-UHFFFAOYSA-N
XLogP2.22
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3,5-difluoro-4-pent-3-ynoxyphenyl)methyl]-2-methylpropan-2-amine
CID 104805339
N-[(3,5-difluoro-4-pent-3-ynoxyphenyl)methyl]ethanamine
CID 113455301
N-[(3,5-difluoro-4-pent-3-ynoxyphenyl)methyl]-2-methylpropan-1-amine
CID 104805341
[3,5-difluoro-4-(4-methoxybutoxy)phenyl]methanamine
CID 104647126
(3-chloro-5-methoxy-4-pent-3-ynoxyphenyl)methanamine
CID 104804310
[3,5-difluoro-4-(4-methylpentoxy)phenyl]methanamine
CID 81294772
[3,5-difluoro-4-(2-methylpropoxy)phenyl]methanamine
CID 79886822
6-[4-(aminomethyl)-2,6-difluorophenoxy]hexan-1-ol
CID 107702733
2-[2-[4-(aminomethyl)-2,6-difluorophenoxy]ethoxy]ethanol
CID 79887012
N-[2-[4-(aminomethyl)-2,6-difluorophenoxy]ethyl]-N-methylcyclopropanamine
CID 102739697
[3,5-difluoro-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methanamine
CID 102999868
[3,5-difluoro-4-(2-thiophen-2-ylethoxy)phenyl]methanamine
CID 79886131

Frequently Asked Questions

What is the IUPAC name of (3,5-difluoro-4-pent-3-ynoxyphenyl)methanamine?
The IUPAC name of (3,5-difluoro-4-pent-3-ynoxyphenyl)methanamine (CID 104805321) is (3,5-difluoro-4-pent-3-ynoxyphenyl)methanamine.
What is the SMILES notation for (3,5-difluoro-4-pent-3-ynoxyphenyl)methanamine?
The canonical SMILES for (3,5-difluoro-4-pent-3-ynoxyphenyl)methanamine is CC#CCCOc1c(F)cc(CN)cc1F.
What is the InChIKey of (3,5-difluoro-4-pent-3-ynoxyphenyl)methanamine?
The InChIKey is PYPXGKHYMLAMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO/c1-2-3-4-5-16-12-10(13)6-9(8-15)7-11(12)14/h6-7H,4-5,8,15H2,1H3.
What are the key properties of (3,5-difluoro-4-pent-3-ynoxyphenyl)methanamine?
(3,5-difluoro-4-pent-3-ynoxyphenyl)methanamine has a molecular weight of 225.24 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluoro-4-pent-3-ynoxyphenyl)methanamine is sourced from PubChem (CID 104805321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).