N-ethyl-2-[(3-methylphenyl)methyl]-4-(2,2,2-trifluoroethoxy)butan-1-amine

C16H24F3NO — CID 62516451

IUPACN-ethyl-2-[(3-methylphenyl)methyl]-4-(2,2,2-trifluoroethoxy)butan-1-amine
SMILESCCNCC(CCOCC(F)(F)F)Cc1cccc(C)c1
InChIInChI=1S/C16H24F3NO/c1-3-20-11-15(7-8-21-12-16(17,18)19)10-14-6-4-5-13(2)9-14/h4-6,9,15,20H,3,7-8,10-12H2,1-2H3
InChIKeyMJHJUVSFVNLSCR-UHFFFAOYSA-N
MW303.37 g/mol
LogP3.73
Rot. Bonds9

About N-ethyl-2-[(3-methylphenyl)methyl]-4-(2,2,2-trifluoroethoxy)butan-1-amine

N-ethyl-2-[(3-methylphenyl)methyl]-4-(2,2,2-trifluoroethoxy)butan-1-amine (PubChem CID 62516451) has the molecular formula C16H24F3NO and a molecular weight of 303.37 g/mol. Its IUPAC name is N-ethyl-2-[(3-methylphenyl)methyl]-4-(2,2,2-trifluoroethoxy)butan-1-amine.

Molecular Properties

Compound NameN-ethyl-2-[(3-methylphenyl)methyl]-4-(2,2,2-trifluoroethoxy)butan-1-amine
PubChem CID62516451
Molecular FormulaC16H24F3NO
Molecular Weight303.37 g/mol
Exact Mass303.18
IUPAC NameN-ethyl-2-[(3-methylphenyl)methyl]-4-(2,2,2-trifluoroethoxy)butan-1-amine
SMILESCCNCC(CCOCC(F)(F)F)Cc1cccc(C)c1
InChIInChI=1S/C16H24F3NO/c1-3-20-11-15(7-8-21-12-16(17,18)19)10-14-6-4-5-13(2)9-14/h4-6,9,15,20H,3,7-8,10-12H2,1-2H3
InChIKeyMJHJUVSFVNLSCR-UHFFFAOYSA-N
XLogP3.73
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 53.73
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-(chloromethyl)-4-(2,2,2-trifluoroethoxy)butyl]-3-methylbenzene
CID 66048783
2-[(3-methylphenyl)methyl]-N-(2-methylpropyl)-4-propoxybutan-1-amine
CID 106456671
N-ethyl-5,5-dimethyl-2-[(3-methylphenyl)methyl]hexan-1-amine
CID 63520839
N-ethyl-2-[(3-methylphenyl)methyl]butan-1-amine
CID 62530963
4-ethoxy-N-methyl-2-[(3-methylphenyl)methyl]butan-1-amine
CID 62514359
N-ethyl-4-ethylsulfonyl-2-[(3-methylphenyl)methyl]butan-1-amine
CID 62516449
N-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-methylphenyl)propan-1-amine
CID 62516253
N-ethyl-2-[(3-fluorophenyl)methyl]-4-(2-methylpropoxy)butan-1-amine
CID 106456673
4-ethoxy-N-ethyl-2-[(3-methoxyphenyl)methyl]butan-1-amine
CID 55210216
4-(3-methylphenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine
CID 63827485
2-[(4-bromophenyl)methyl]-N-ethyl-3-(3-methylphenyl)propan-1-amine
CID 63523508
4-butoxy-N-ethyl-2-[(4-methylphenyl)methyl]butan-1-amine
CID 62515207

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[(3-methylphenyl)methyl]-4-(2,2,2-trifluoroethoxy)butan-1-amine?
The IUPAC name of N-ethyl-2-[(3-methylphenyl)methyl]-4-(2,2,2-trifluoroethoxy)butan-1-amine (CID 62516451) is N-ethyl-2-[(3-methylphenyl)methyl]-4-(2,2,2-trifluoroethoxy)butan-1-amine.
What is the SMILES notation for N-ethyl-2-[(3-methylphenyl)methyl]-4-(2,2,2-trifluoroethoxy)butan-1-amine?
The canonical SMILES for N-ethyl-2-[(3-methylphenyl)methyl]-4-(2,2,2-trifluoroethoxy)butan-1-amine is CCNCC(CCOCC(F)(F)F)Cc1cccc(C)c1.
What is the InChIKey of N-ethyl-2-[(3-methylphenyl)methyl]-4-(2,2,2-trifluoroethoxy)butan-1-amine?
The InChIKey is MJHJUVSFVNLSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3NO/c1-3-20-11-15(7-8-21-12-16(17,18)19)10-14-6-4-5-13(2)9-14/h4-6,9,15,20H,3,7-8,10-12H2,1-2H3.
What are the key properties of N-ethyl-2-[(3-methylphenyl)methyl]-4-(2,2,2-trifluoroethoxy)butan-1-amine?
N-ethyl-2-[(3-methylphenyl)methyl]-4-(2,2,2-trifluoroethoxy)butan-1-amine has a molecular weight of 303.37 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[(3-methylphenyl)methyl]-4-(2,2,2-trifluoroethoxy)butan-1-amine is sourced from PubChem (CID 62516451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).