3-[1-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethylamino]propyl]aniline

C18H20ClF3N2 — CID 166855355

IUPAC3-[1-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethylamino]propyl]aniline
SMILESCCC(NCCc1ccc(C(F)(F)F)c(Cl)c1)c1cccc(N)c1
InChIInChI=1S/C18H20ClF3N2/c1-2-17(13-4-3-5-14(23)11-13)24-9-8-12-6-7-15(16(19)10-12)18(20,21)22/h3-7,10-11,17,24H,2,8-9,23H2,1H3
InChIKeyYGSQMGLRXKJGBX-UHFFFAOYSA-N
MW356.82 g/mol
LogP5.22
Rot. Bonds6

About 3-[1-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethylamino]propyl]aniline

3-[1-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethylamino]propyl]aniline (PubChem CID 166855355) has the molecular formula C18H20ClF3N2 and a molecular weight of 356.82 g/mol. Its IUPAC name is 3-[1-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethylamino]propyl]aniline.

Molecular Properties

Compound Name3-[1-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethylamino]propyl]aniline
PubChem CID166855355
Molecular FormulaC18H20ClF3N2
Molecular Weight356.82 g/mol
Exact Mass356.13
IUPAC Name3-[1-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethylamino]propyl]aniline
SMILESCCC(NCCc1ccc(C(F)(F)F)c(Cl)c1)c1cccc(N)c1
InChIInChI=1S/C18H20ClF3N2/c1-2-17(13-4-3-5-14(23)11-13)24-9-8-12-6-7-15(16(19)10-12)18(20,21)22/h3-7,10-11,17,24H,2,8-9,23H2,1H3
InChIKeyYGSQMGLRXKJGBX-UHFFFAOYSA-N
XLogP5.22
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.82
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-[3-chloro-4-(trifluoromethyl)phenyl]ethylamino]methyl]aniline
CID 166855353
1-(3-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]propan-1-amine
CID 114870966
(1S,2R)-1-amino-1-[3-chloro-4-(trifluoromethyl)phenyl]butan-2-ol
CID 171271375
N-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]formamide
CID 145433545
1-(4-chlorophenyl)-N-[2-(3-methoxyphenyl)ethyl]propan-1-amine
CID 107850157
methyl 3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate
CID 165488514
1-(3-bromophenyl)-N-(2-phenylethyl)propan-1-amine
CID 43761869
1-[1-(3-chlorophenyl)propylamino]pentan-3-ol
CID 113262773
4-(bromomethyl)-2-chloro-1-(trifluoromethyl)benzene
CID 23512765
(1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethyl)phenyl]-3-methylpentan-2-ol
CID 171265717
N-[1-(3,4-dichlorophenyl)propyl]-2,2,3,3-tetrafluoropropan-1-amine
CID 106289930
N-(3-chlorophenyl)-N'-(1-phenylpropyl)ethane-1,2-diamine
CID 54806636

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethylamino]propyl]aniline?
The IUPAC name of 3-[1-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethylamino]propyl]aniline (CID 166855355) is 3-[1-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethylamino]propyl]aniline.
What is the SMILES notation for 3-[1-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethylamino]propyl]aniline?
The canonical SMILES for 3-[1-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethylamino]propyl]aniline is CCC(NCCc1ccc(C(F)(F)F)c(Cl)c1)c1cccc(N)c1.
What is the InChIKey of 3-[1-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethylamino]propyl]aniline?
The InChIKey is YGSQMGLRXKJGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF3N2/c1-2-17(13-4-3-5-14(23)11-13)24-9-8-12-6-7-15(16(19)10-12)18(20,21)22/h3-7,10-11,17,24H,2,8-9,23H2,1H3.
What are the key properties of 3-[1-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethylamino]propyl]aniline?
3-[1-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethylamino]propyl]aniline has a molecular weight of 356.82 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethylamino]propyl]aniline is sourced from PubChem (CID 166855355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).