2-[(3-chlorophenyl)methyl]-5-(2,2,2-trifluoroethoxy)pentan-1-amine

C14H19ClF3NO — CID 62528398

IUPAC2-[(3-chlorophenyl)methyl]-5-(2,2,2-trifluoroethoxy)pentan-1-amine
SMILESNCC(CCCOCC(F)(F)F)Cc1cccc(Cl)c1
InChIInChI=1S/C14H19ClF3NO/c15-13-5-1-3-11(8-13)7-12(9-19)4-2-6-20-10-14(16,17)18/h1,3,5,8,12H,2,4,6-7,9-10,19H2
InChIKeyANURGNGMRQMHHR-UHFFFAOYSA-N
MW309.76 g/mol
LogP3.82
Rot. Bonds8

About 2-[(3-chlorophenyl)methyl]-5-(2,2,2-trifluoroethoxy)pentan-1-amine

2-[(3-chlorophenyl)methyl]-5-(2,2,2-trifluoroethoxy)pentan-1-amine (PubChem CID 62528398) has the molecular formula C14H19ClF3NO and a molecular weight of 309.76 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-5-(2,2,2-trifluoroethoxy)pentan-1-amine.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-5-(2,2,2-trifluoroethoxy)pentan-1-amine
PubChem CID62528398
Molecular FormulaC14H19ClF3NO
Molecular Weight309.76 g/mol
Exact Mass309.11
IUPAC Name2-[(3-chlorophenyl)methyl]-5-(2,2,2-trifluoroethoxy)pentan-1-amine
SMILESNCC(CCCOCC(F)(F)F)Cc1cccc(Cl)c1
InChIInChI=1S/C14H19ClF3NO/c15-13-5-1-3-11(8-13)7-12(9-19)4-2-6-20-10-14(16,17)18/h1,3,5,8,12H,2,4,6-7,9-10,19H2
InChIKeyANURGNGMRQMHHR-UHFFFAOYSA-N
XLogP3.82
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.76
LogP ≤ 53.82
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

1-[2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentyl]-3-chlorobenzene
CID 66043122
2-[(3-methoxyphenyl)methyl]-5-(2,2,2-trifluoroethoxy)pentan-1-amine
CID 62530806
2-[(4-methoxyphenyl)methyl]-5-(2,2,2-trifluoroethoxy)pentan-1-amine
CID 62528589
2-[(3-fluorophenyl)methyl]-5-(2,2,2-trifluoroethoxy)pentan-1-ol
CID 66058858
N-[2-[(3-chlorophenyl)methyl]-3-(2,2,2-trifluoroethoxy)propyl]cyclopropanamine
CID 106705939
2-[(3-chlorophenyl)methyl]-3-phenylmethoxypropan-1-amine
CID 102940409
2-[(4-bromophenyl)methyl]-4-(2,2,2-trifluoroethoxy)butan-1-amine
CID 62530373
1-(4-chlorophenyl)-5-(2,2,2-trifluoroethoxy)pentan-2-amine
CID 62601816
2-[(3-chlorophenyl)methyl]-4-ethylsulfonylbutan-1-amine
CID 62531212
1-[2-(bromomethyl)-5-methoxypentyl]-3-chlorobenzene
CID 66040719
1-[2-(chloromethyl)-4-(2,2,2-trifluoroethoxy)butyl]-3-methylbenzene
CID 66048783
2-benzyl-5-ethoxypentan-1-amine
CID 65180415

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-5-(2,2,2-trifluoroethoxy)pentan-1-amine?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-5-(2,2,2-trifluoroethoxy)pentan-1-amine (CID 62528398) is 2-[(3-chlorophenyl)methyl]-5-(2,2,2-trifluoroethoxy)pentan-1-amine.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-5-(2,2,2-trifluoroethoxy)pentan-1-amine?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-5-(2,2,2-trifluoroethoxy)pentan-1-amine is NCC(CCCOCC(F)(F)F)Cc1cccc(Cl)c1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-5-(2,2,2-trifluoroethoxy)pentan-1-amine?
The InChIKey is ANURGNGMRQMHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClF3NO/c15-13-5-1-3-11(8-13)7-12(9-19)4-2-6-20-10-14(16,17)18/h1,3,5,8,12H,2,4,6-7,9-10,19H2.
What are the key properties of 2-[(3-chlorophenyl)methyl]-5-(2,2,2-trifluoroethoxy)pentan-1-amine?
2-[(3-chlorophenyl)methyl]-5-(2,2,2-trifluoroethoxy)pentan-1-amine has a molecular weight of 309.76 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-5-(2,2,2-trifluoroethoxy)pentan-1-amine is sourced from PubChem (CID 62528398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).