3-[[2-[3-chloro-4-(trifluoromethyl)phenyl]ethylamino]methyl]aniline

C16H16ClF3N2 — CID 166855353

IUPAC3-[[2-[3-chloro-4-(trifluoromethyl)phenyl]ethylamino]methyl]aniline
SMILESNc1cccc(CNCCc2ccc(C(F)(F)F)c(Cl)c2)c1
InChIInChI=1S/C16H16ClF3N2/c17-15-9-11(4-5-14(15)16(18,19)20)6-7-22-10-12-2-1-3-13(21)8-12/h1-5,8-9,22H,6-7,10,21H2
InChIKeyIAFVIWXPNVHRQP-UHFFFAOYSA-N
MW328.77 g/mol
LogP4.27
Rot. Bonds5

About 3-[[2-[3-chloro-4-(trifluoromethyl)phenyl]ethylamino]methyl]aniline

3-[[2-[3-chloro-4-(trifluoromethyl)phenyl]ethylamino]methyl]aniline (PubChem CID 166855353) has the molecular formula C16H16ClF3N2 and a molecular weight of 328.77 g/mol. Its IUPAC name is 3-[[2-[3-chloro-4-(trifluoromethyl)phenyl]ethylamino]methyl]aniline.

Molecular Properties

Compound Name3-[[2-[3-chloro-4-(trifluoromethyl)phenyl]ethylamino]methyl]aniline
PubChem CID166855353
Molecular FormulaC16H16ClF3N2
Molecular Weight328.77 g/mol
Exact Mass328.10
IUPAC Name3-[[2-[3-chloro-4-(trifluoromethyl)phenyl]ethylamino]methyl]aniline
SMILESNc1cccc(CNCCc2ccc(C(F)(F)F)c(Cl)c2)c1
InChIInChI=1S/C16H16ClF3N2/c17-15-9-11(4-5-14(15)16(18,19)20)6-7-22-10-12-2-1-3-13(21)8-12/h1-5,8-9,22H,6-7,10,21H2
InChIKeyIAFVIWXPNVHRQP-UHFFFAOYSA-N
XLogP4.27
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.77
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(3,4-difluorophenyl)ethylamino]methyl]aniline
CID 115211983
N-[[3-chloro-4-(2-methoxypropan-2-yl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 69342163
3-[1-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethylamino]propyl]aniline
CID 166855355
N-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]formamide
CID 145433545
3-[[2-(2-fluorophenyl)ethylamino]methyl]aniline
CID 115211996
3-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]aniline
CID 65348148
N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-chlorophenyl)ethanamine
CID 81143847
N-[2-(3-aminophenyl)ethyl]-2,2,2-trifluoroacetamide
CID 58723639
3-[2-(2-methylbutylamino)ethyl]aniline
CID 65347855
N-[(3-chlorophenyl)methyl]-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 11958390
4-(bromomethyl)-2-chloro-1-(trifluoromethyl)benzene
CID 23512765
N-benzyl-2-(3-chlorophenyl)ethanamine
CID 39349071

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-chloro-4-(trifluoromethyl)phenyl]ethylamino]methyl]aniline?
The IUPAC name of 3-[[2-[3-chloro-4-(trifluoromethyl)phenyl]ethylamino]methyl]aniline (CID 166855353) is 3-[[2-[3-chloro-4-(trifluoromethyl)phenyl]ethylamino]methyl]aniline.
What is the SMILES notation for 3-[[2-[3-chloro-4-(trifluoromethyl)phenyl]ethylamino]methyl]aniline?
The canonical SMILES for 3-[[2-[3-chloro-4-(trifluoromethyl)phenyl]ethylamino]methyl]aniline is Nc1cccc(CNCCc2ccc(C(F)(F)F)c(Cl)c2)c1.
What is the InChIKey of 3-[[2-[3-chloro-4-(trifluoromethyl)phenyl]ethylamino]methyl]aniline?
The InChIKey is IAFVIWXPNVHRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF3N2/c17-15-9-11(4-5-14(15)16(18,19)20)6-7-22-10-12-2-1-3-13(21)8-12/h1-5,8-9,22H,6-7,10,21H2.
What are the key properties of 3-[[2-[3-chloro-4-(trifluoromethyl)phenyl]ethylamino]methyl]aniline?
3-[[2-[3-chloro-4-(trifluoromethyl)phenyl]ethylamino]methyl]aniline has a molecular weight of 328.77 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-chloro-4-(trifluoromethyl)phenyl]ethylamino]methyl]aniline is sourced from PubChem (CID 166855353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).