3-cyclopropyl-N-ethyl-1-(2,3,4-trifluorophenyl)propan-1-amine

C14H18F3N — CID 104994836

IUPAC3-cyclopropyl-N-ethyl-1-(2,3,4-trifluorophenyl)propan-1-amine
SMILESCCNC(CCC1CC1)c1ccc(F)c(F)c1F
InChIInChI=1S/C14H18F3N/c1-2-18-12(8-5-9-3-4-9)10-6-7-11(15)14(17)13(10)16/h6-7,9,12,18H,2-5,8H2,1H3
InChIKeyYXQQGEAESQPOEC-UHFFFAOYSA-N
MW257.30 g/mol
LogP3.94
Rot. Bonds6

About 3-cyclopropyl-N-ethyl-1-(2,3,4-trifluorophenyl)propan-1-amine

3-cyclopropyl-N-ethyl-1-(2,3,4-trifluorophenyl)propan-1-amine (PubChem CID 104994836) has the molecular formula C14H18F3N and a molecular weight of 257.30 g/mol. Its IUPAC name is 3-cyclopropyl-N-ethyl-1-(2,3,4-trifluorophenyl)propan-1-amine.

Molecular Properties

Compound Name3-cyclopropyl-N-ethyl-1-(2,3,4-trifluorophenyl)propan-1-amine
PubChem CID104994836
Molecular FormulaC14H18F3N
Molecular Weight257.30 g/mol
Exact Mass257.14
IUPAC Name3-cyclopropyl-N-ethyl-1-(2,3,4-trifluorophenyl)propan-1-amine
SMILESCCNC(CCC1CC1)c1ccc(F)c(F)c1F
InChIInChI=1S/C14H18F3N/c1-2-18-12(8-5-9-3-4-9)10-6-7-11(15)14(17)13(10)16/h6-7,9,12,18H,2-5,8H2,1H3
InChIKeyYXQQGEAESQPOEC-UHFFFAOYSA-N
XLogP3.94
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-2-fluorophenyl)-3-cyclopentyl-N-ethylpropan-1-amine
CID 105022589
N-ethyl-2-(thian-4-yl)-1-(2,3,4-trifluorophenyl)ethanamine
CID 105146575
N-ethyl-3-methylsulfonyl-1-(2,3,4-trifluorophenyl)propan-1-amine
CID 115848221
1-(4-bromo-3-chloro-2-fluorophenyl)-3-cyclopentyl-N-ethylpropan-1-amine
CID 106764781
1-(4-chloro-2,5-difluorophenyl)-3-cyclopropyl-N-ethylpropan-1-amine
CID 104994770
N-ethyl-3,4,4-trimethyl-1-(2,3,4-trifluorophenyl)pentan-1-amine
CID 115855108
3-(2,2-difluoroethoxy)-N-ethyl-1-(2,3,4-trifluorophenyl)propan-1-amine
CID 103149624
3-cyclopentyl-N-ethyl-1-(2-fluoro-4-methoxyphenyl)propan-1-amine
CID 43561458
2-(4-chlorophenyl)-N-ethyl-1-(2,3,4-trifluorophenyl)ethanamine
CID 62964463
N-ethyl-2-(2,2,2-trifluoroethoxy)-1-(2,3,4-trifluorophenyl)ethanamine
CID 103215253
3-(oxolan-2-yl)-N-propyl-1-(2,3,4-trifluorophenyl)propan-1-amine
CID 115855107
N-ethyl-2-(2-methylpropylsulfanyl)-1-(2,3,4-trifluorophenyl)ethanamine
CID 65134970

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-N-ethyl-1-(2,3,4-trifluorophenyl)propan-1-amine?
The IUPAC name of 3-cyclopropyl-N-ethyl-1-(2,3,4-trifluorophenyl)propan-1-amine (CID 104994836) is 3-cyclopropyl-N-ethyl-1-(2,3,4-trifluorophenyl)propan-1-amine.
What is the SMILES notation for 3-cyclopropyl-N-ethyl-1-(2,3,4-trifluorophenyl)propan-1-amine?
The canonical SMILES for 3-cyclopropyl-N-ethyl-1-(2,3,4-trifluorophenyl)propan-1-amine is CCNC(CCC1CC1)c1ccc(F)c(F)c1F.
What is the InChIKey of 3-cyclopropyl-N-ethyl-1-(2,3,4-trifluorophenyl)propan-1-amine?
The InChIKey is YXQQGEAESQPOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N/c1-2-18-12(8-5-9-3-4-9)10-6-7-11(15)14(17)13(10)16/h6-7,9,12,18H,2-5,8H2,1H3.
What are the key properties of 3-cyclopropyl-N-ethyl-1-(2,3,4-trifluorophenyl)propan-1-amine?
3-cyclopropyl-N-ethyl-1-(2,3,4-trifluorophenyl)propan-1-amine has a molecular weight of 257.30 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-N-ethyl-1-(2,3,4-trifluorophenyl)propan-1-amine is sourced from PubChem (CID 104994836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).