N-[(4-chlorophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethoxy)propan-1-amine

C12H13ClF5NO — CID 75529948

IUPACN-[(4-chlorophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethoxy)propan-1-amine
SMILESFC(F)(F)C(F)(F)OCCCNCc1ccc(Cl)cc1
InChIInChI=1S/C12H13ClF5NO/c13-10-4-2-9(3-5-10)8-19-6-1-7-20-12(17,18)11(14,15)16/h2-5,19H,1,6-8H2
InChIKeyWDFWFZLURQPUHW-UHFFFAOYSA-N
MW317.69 g/mol
LogP3.99
Rot. Bonds7

About N-[(4-chlorophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethoxy)propan-1-amine

N-[(4-chlorophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethoxy)propan-1-amine (PubChem CID 75529948) has the molecular formula C12H13ClF5NO and a molecular weight of 317.69 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethoxy)propan-1-amine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethoxy)propan-1-amine
PubChem CID75529948
Molecular FormulaC12H13ClF5NO
Molecular Weight317.69 g/mol
Exact Mass317.06
IUPAC NameN-[(4-chlorophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethoxy)propan-1-amine
SMILESFC(F)(F)C(F)(F)OCCCNCc1ccc(Cl)cc1
InChIInChI=1S/C12H13ClF5NO/c13-10-4-2-9(3-5-10)8-19-6-1-7-20-12(17,18)11(14,15)16/h2-5,19H,1,6-8H2
InChIKeyWDFWFZLURQPUHW-UHFFFAOYSA-N
XLogP3.99
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.69
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-3-(1,1,2,2,2-pentafluoroethoxy)propan-1-amine
CID 75529792
N,N'-bis[(4-chlorophenyl)methyl]butane-1,4-diamine
CID 131985015
N-[(4-bromophenyl)methyl]-2-(1,1,2,2,2-pentafluoroethoxy)ethanamine
CID 75529839
N-[(4-chlorophenyl)methyl]-3-methoxypropan-1-amine;hydrochloride
CID 17206437
N-[(4-chlorophenyl)methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride
CID 17206435
3-[(4-chlorophenyl)methylamino]propan-1-ol;hydrochloride
CID 47000639
N'-[(4-chlorophenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215378
N-[(4-chlorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine
CID 29042343
3-[(4-chlorophenyl)methylamino]propyl 2-methoxyacetate
CID 82533468
4-[(4-chlorophenyl)methylamino]butanamide
CID 60865007
3-[(4-chlorophenyl)methylamino]propane-1-sulfonic acid
CID 83329287
N-[(4-chlorophenyl)methyl]-2-(4-fluorophenyl)ethanamine
CID 4718091

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethoxy)propan-1-amine?
The IUPAC name of N-[(4-chlorophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethoxy)propan-1-amine (CID 75529948) is N-[(4-chlorophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethoxy)propan-1-amine.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethoxy)propan-1-amine?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethoxy)propan-1-amine is FC(F)(F)C(F)(F)OCCCNCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethoxy)propan-1-amine?
The InChIKey is WDFWFZLURQPUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF5NO/c13-10-4-2-9(3-5-10)8-19-6-1-7-20-12(17,18)11(14,15)16/h2-5,19H,1,6-8H2.
What are the key properties of N-[(4-chlorophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethoxy)propan-1-amine?
N-[(4-chlorophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethoxy)propan-1-amine has a molecular weight of 317.69 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethoxy)propan-1-amine is sourced from PubChem (CID 75529948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).