2-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]aniline;ethane

C16H17ClF3N — CID 144833057

IUPAC2-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]aniline;ethane
SMILESCC.Nc1ccccc1Cc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H11ClF3N.C2H6/c15-12-8-11(14(16,17)18)6-5-9(12)7-10-3-1-2-4-13(10)19;1-2/h1-6,8H,7,19H2;1-2H3
InChIKeyKFBJXYKGHXPYQT-UHFFFAOYSA-N
MW315.77 g/mol
LogP5.56
Rot. Bonds2

About 2-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]aniline;ethane

2-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]aniline;ethane (PubChem CID 144833057) has the molecular formula C16H17ClF3N and a molecular weight of 315.77 g/mol. Its IUPAC name is 2-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]aniline;ethane.

Molecular Properties

Compound Name2-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]aniline;ethane
PubChem CID144833057
Molecular FormulaC16H17ClF3N
Molecular Weight315.77 g/mol
Exact Mass315.10
IUPAC Name2-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]aniline;ethane
SMILESCC.Nc1ccccc1Cc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H11ClF3N.C2H6/c15-12-8-11(14(16,17)18)6-5-9(12)7-10-3-1-2-4-13(10)19;1-2/h1-6,8H,7,19H2;1-2H3
InChIKeyKFBJXYKGHXPYQT-UHFFFAOYSA-N
XLogP5.56
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.77
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-ethyl-4-(trifluoromethyl)benzene;ethane
CID 144611727
ethyl 2-[2-chloro-4-(trifluoromethyl)phenyl]acetate
CID 146013675
N-[(2-aminophenyl)methyl]-2-bromo-N-methyl-4-(trifluoromethyl)aniline
CID 115511992
2-[[4-[2-[4-[(2-aminophenyl)methyl]-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-dimethylphenyl]methyl]aniline
CID 139627417
2-chloro-N-[(2-ethylphenyl)methyl]-4-(trifluoromethyl)aniline
CID 63442300
2-(bromomethyl)-3-chloro-5-(trifluoromethyl)aniline
CID 119017440
2-propyl-5-(trifluoromethyl)aniline
CID 105455059
2-chloro-3-[2-chloro-4-(trifluoromethyl)phenyl]propanoic acid
CID 2781729
2-[2-(methylamino)ethyl]-5-(trifluoromethyl)aniline
CID 105472048
2-[(2-fluorophenyl)methyl]aniline
CID 21497428
4-bromo-N,N-bis[[2-chloro-4-(trifluoromethyl)phenyl]methyl]aniline
CID 171614624
(2R)-2-chloro-3-[2-chloro-4-(trifluoromethyl)phenyl]propanoate
CID 6933471

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]aniline;ethane?
The IUPAC name of 2-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]aniline;ethane (CID 144833057) is 2-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]aniline;ethane.
What is the SMILES notation for 2-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]aniline;ethane?
The canonical SMILES for 2-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]aniline;ethane is CC.Nc1ccccc1Cc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]aniline;ethane?
The InChIKey is KFBJXYKGHXPYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3N.C2H6/c15-12-8-11(14(16,17)18)6-5-9(12)7-10-3-1-2-4-13(10)19;1-2/h1-6,8H,7,19H2;1-2H3.
What are the key properties of 2-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]aniline;ethane?
2-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]aniline;ethane has a molecular weight of 315.77 g/mol, XLogP of 5.56, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]aniline;ethane is sourced from PubChem (CID 144833057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).