N-[(4-chloro-3-fluorophenyl)methyl]-2-propan-2-yloxyethanamine

C12H17ClFNO — CID 104588223

IUPACN-[(4-chloro-3-fluorophenyl)methyl]-2-propan-2-yloxyethanamine
SMILESCC(C)OCCNCc1ccc(Cl)c(F)c1
InChIInChI=1S/C12H17ClFNO/c1-9(2)16-6-5-15-8-10-3-4-11(13)12(14)7-10/h3-4,7,9,15H,5-6,8H2,1-2H3
InChIKeyXQZJIBLUZSQCSU-UHFFFAOYSA-N
MW245.72 g/mol
LogP2.99
Rot. Bonds6

About N-[(4-chloro-3-fluorophenyl)methyl]-2-propan-2-yloxyethanamine

N-[(4-chloro-3-fluorophenyl)methyl]-2-propan-2-yloxyethanamine (PubChem CID 104588223) has the molecular formula C12H17ClFNO and a molecular weight of 245.72 g/mol. Its IUPAC name is N-[(4-chloro-3-fluorophenyl)methyl]-2-propan-2-yloxyethanamine.

Molecular Properties

Compound NameN-[(4-chloro-3-fluorophenyl)methyl]-2-propan-2-yloxyethanamine
PubChem CID104588223
Molecular FormulaC12H17ClFNO
Molecular Weight245.72 g/mol
Exact Mass245.10
IUPAC NameN-[(4-chloro-3-fluorophenyl)methyl]-2-propan-2-yloxyethanamine
SMILESCC(C)OCCNCc1ccc(Cl)c(F)c1
InChIInChI=1S/C12H17ClFNO/c1-9(2)16-6-5-15-8-10-3-4-11(13)12(14)7-10/h3-4,7,9,15H,5-6,8H2,1-2H3
InChIKeyXQZJIBLUZSQCSU-UHFFFAOYSA-N
XLogP2.99
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.72
LogP ≤ 52.99
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

N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-propan-2-yloxyethanamine
CID 104588155
N-[(3-fluorophenyl)methyl]-2-propan-2-yloxyethanamine
CID 60977027
3-butoxy-N-[(4-chloro-3-fluorophenyl)methyl]propan-1-amine
CID 115595668
1-(4-chloro-3-fluorophenyl)-3-(2-methoxyethylamino)propan-2-ol
CID 107889050
N-[(6-chloro-3-pyridinyl)methyl]-2-propan-2-yloxyethanamine
CID 104588324
3-(2-chloroethoxy)-N-[(4-chloro-3-fluorophenyl)methyl]propan-1-amine
CID 106306268
N-[(3-chloro-4-methylphenyl)methyl]-4-propan-2-yloxybutan-1-amine
CID 106833872
N-[(4-chloro-3-fluorophenyl)methyl]-3-methylsulfanylpropan-1-amine
CID 63980598
N-[(4-ethoxyphenyl)methyl]-2-propan-2-yloxyethanamine
CID 104588362
2-propan-2-yloxy-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 60702149
N-[(4-chlorophenyl)methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride
CID 17206435
N-[(5-bromo-2-chlorophenyl)methyl]-2-propan-2-yloxyethanamine
CID 104588161

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-fluorophenyl)methyl]-2-propan-2-yloxyethanamine?
The IUPAC name of N-[(4-chloro-3-fluorophenyl)methyl]-2-propan-2-yloxyethanamine (CID 104588223) is N-[(4-chloro-3-fluorophenyl)methyl]-2-propan-2-yloxyethanamine.
What is the SMILES notation for N-[(4-chloro-3-fluorophenyl)methyl]-2-propan-2-yloxyethanamine?
The canonical SMILES for N-[(4-chloro-3-fluorophenyl)methyl]-2-propan-2-yloxyethanamine is CC(C)OCCNCc1ccc(Cl)c(F)c1.
What is the InChIKey of N-[(4-chloro-3-fluorophenyl)methyl]-2-propan-2-yloxyethanamine?
The InChIKey is XQZJIBLUZSQCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNO/c1-9(2)16-6-5-15-8-10-3-4-11(13)12(14)7-10/h3-4,7,9,15H,5-6,8H2,1-2H3.
What are the key properties of N-[(4-chloro-3-fluorophenyl)methyl]-2-propan-2-yloxyethanamine?
N-[(4-chloro-3-fluorophenyl)methyl]-2-propan-2-yloxyethanamine has a molecular weight of 245.72 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-fluorophenyl)methyl]-2-propan-2-yloxyethanamine is sourced from PubChem (CID 104588223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).