[3-chloro-2-(4,4,4-trifluorobutoxy)phenyl]methanamine

C11H13ClF3NO — CID 112607694

IUPAC[3-chloro-2-(4,4,4-trifluorobutoxy)phenyl]methanamine
SMILESNCc1cccc(Cl)c1OCCCC(F)(F)F
InChIInChI=1S/C11H13ClF3NO/c12-9-4-1-3-8(7-16)10(9)17-6-2-5-11(13,14)15/h1,3-4H,2,5-7,16H2
InChIKeyWEDLLXVNUYURKO-UHFFFAOYSA-N
MW267.68 g/mol
LogP3.52
Rot. Bonds5

About [3-chloro-2-(4,4,4-trifluorobutoxy)phenyl]methanamine

[3-chloro-2-(4,4,4-trifluorobutoxy)phenyl]methanamine (PubChem CID 112607694) has the molecular formula C11H13ClF3NO and a molecular weight of 267.68 g/mol. Its IUPAC name is [3-chloro-2-(4,4,4-trifluorobutoxy)phenyl]methanamine.

Molecular Properties

Compound Name[3-chloro-2-(4,4,4-trifluorobutoxy)phenyl]methanamine
PubChem CID112607694
Molecular FormulaC11H13ClF3NO
Molecular Weight267.68 g/mol
Exact Mass267.06
IUPAC Name[3-chloro-2-(4,4,4-trifluorobutoxy)phenyl]methanamine
SMILESNCc1cccc(Cl)c1OCCCC(F)(F)F
InChIInChI=1S/C11H13ClF3NO/c12-9-4-1-3-8(7-16)10(9)17-6-2-5-11(13,14)15/h1,3-4H,2,5-7,16H2
InChIKeyWEDLLXVNUYURKO-UHFFFAOYSA-N
XLogP3.52
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.68
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-chloro-2-(3,3,3-trifluoropropoxy)phenyl]ethanamine
CID 112614997
2-[2-(aminomethyl)-6-chlorophenoxy]-N,N-diethylethanamine
CID 112607689
[3-methoxy-2-(3,3,3-trifluoropropoxy)phenyl]methanamine
CID 64552071
methyl 4-[2-(aminomethyl)-6-chlorophenoxy]butanoate
CID 112607571
[3-chloro-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methanamine
CID 112607809
[3-chloro-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]methanol
CID 112612892
methyl 3-[2-(aminomethyl)-6-chlorophenoxy]propanoate
CID 112607628
[3-chloro-2-(2-thiophen-3-ylethoxy)phenyl]methanamine
CID 112607618
N-[[3-chloro-2-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methoxyethanamine
CID 115954964
1-chloro-3-(chloromethyl)-2-(2,2,2-trifluoroethoxy)benzene
CID 112613555
1-(bromomethyl)-3-methyl-2-(4,4,4-trifluorobutoxy)benzene
CID 112614188
[3-chloro-2-(2-ethylbutoxy)phenyl]methanamine
CID 112607589

Frequently Asked Questions

What is the IUPAC name of [3-chloro-2-(4,4,4-trifluorobutoxy)phenyl]methanamine?
The IUPAC name of [3-chloro-2-(4,4,4-trifluorobutoxy)phenyl]methanamine (CID 112607694) is [3-chloro-2-(4,4,4-trifluorobutoxy)phenyl]methanamine.
What is the SMILES notation for [3-chloro-2-(4,4,4-trifluorobutoxy)phenyl]methanamine?
The canonical SMILES for [3-chloro-2-(4,4,4-trifluorobutoxy)phenyl]methanamine is NCc1cccc(Cl)c1OCCCC(F)(F)F.
What is the InChIKey of [3-chloro-2-(4,4,4-trifluorobutoxy)phenyl]methanamine?
The InChIKey is WEDLLXVNUYURKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3NO/c12-9-4-1-3-8(7-16)10(9)17-6-2-5-11(13,14)15/h1,3-4H,2,5-7,16H2.
What are the key properties of [3-chloro-2-(4,4,4-trifluorobutoxy)phenyl]methanamine?
[3-chloro-2-(4,4,4-trifluorobutoxy)phenyl]methanamine has a molecular weight of 267.68 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-2-(4,4,4-trifluorobutoxy)phenyl]methanamine is sourced from PubChem (CID 112607694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).