3-chloro-2-fluoro-N-[1-(2,4,6-trimethylphenyl)ethyl]aniline

C17H19ClFN — CID 43122944

IUPAC3-chloro-2-fluoro-N-[1-(2,4,6-trimethylphenyl)ethyl]aniline
SMILESCc1cc(C)c(C(C)Nc2cccc(Cl)c2F)c(C)c1
InChIInChI=1S/C17H19ClFN/c1-10-8-11(2)16(12(3)9-10)13(4)20-15-7-5-6-14(18)17(15)19/h5-9,13,20H,1-4H3
InChIKeyNQPDLODDMKCGCM-UHFFFAOYSA-N
MW291.80 g/mol
LogP5.58
Rot. Bonds3

About 3-chloro-2-fluoro-N-[1-(2,4,6-trimethylphenyl)ethyl]aniline

3-chloro-2-fluoro-N-[1-(2,4,6-trimethylphenyl)ethyl]aniline (PubChem CID 43122944) has the molecular formula C17H19ClFN and a molecular weight of 291.80 g/mol. Its IUPAC name is 3-chloro-2-fluoro-N-[1-(2,4,6-trimethylphenyl)ethyl]aniline.

Molecular Properties

Compound Name3-chloro-2-fluoro-N-[1-(2,4,6-trimethylphenyl)ethyl]aniline
PubChem CID43122944
Molecular FormulaC17H19ClFN
Molecular Weight291.80 g/mol
Exact Mass291.12
IUPAC Name3-chloro-2-fluoro-N-[1-(2,4,6-trimethylphenyl)ethyl]aniline
SMILESCc1cc(C)c(C(C)Nc2cccc(Cl)c2F)c(C)c1
InChIInChI=1S/C17H19ClFN/c1-10-8-11(2)16(12(3)9-10)13(4)20-15-7-5-6-14(18)17(15)19/h5-9,13,20H,1-4H3
InChIKeyNQPDLODDMKCGCM-UHFFFAOYSA-N
XLogP5.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.80
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2,6-dichloro-N-[1-(2,4,6-trimethylphenyl)ethyl]aniline
CID 65469512
3-chloro-2-fluoro-N-[1-(4-fluorophenyl)ethyl]aniline
CID 43085619
3-chloro-N-[1-(3-chloro-4-fluorophenyl)ethyl]-2-fluoroaniline
CID 43122894
3-chloro-2-fluoro-N-(1-pyridin-4-ylethyl)aniline
CID 43122983
2-chloro-N-[1-(2,6-difluorophenyl)ethyl]aniline
CID 43111468
2-methyl-N-[1-(2,4,6-trimethylphenyl)ethyl]pyridin-3-amine
CID 79041619
3-chloro-N-[1-[4-(dimethylamino)phenyl]ethyl]-2-fluoroaniline
CID 43772875
2-bromo-5-chloro-N-[1-(2,4,6-trimethylphenyl)ethyl]aniline
CID 81271218
2,3-dichloro-N-[1-(2,4,6-trimethyl-3-pyridinyl)ethyl]aniline
CID 43772215
4-chloro-N-[1-(2,4,6-trimethylphenyl)ethyl]aniline
CID 43103984
(1R)-1-(2-chlorophenyl)-N-[1-(2,4,6-trimethylphenyl)ethyl]ethanamine
CID 81375595
N-[1-(2,6-difluorophenyl)ethyl]-2,4,6-trimethylaniline
CID 63448442

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-N-[1-(2,4,6-trimethylphenyl)ethyl]aniline?
The IUPAC name of 3-chloro-2-fluoro-N-[1-(2,4,6-trimethylphenyl)ethyl]aniline (CID 43122944) is 3-chloro-2-fluoro-N-[1-(2,4,6-trimethylphenyl)ethyl]aniline.
What is the SMILES notation for 3-chloro-2-fluoro-N-[1-(2,4,6-trimethylphenyl)ethyl]aniline?
The canonical SMILES for 3-chloro-2-fluoro-N-[1-(2,4,6-trimethylphenyl)ethyl]aniline is Cc1cc(C)c(C(C)Nc2cccc(Cl)c2F)c(C)c1.
What is the InChIKey of 3-chloro-2-fluoro-N-[1-(2,4,6-trimethylphenyl)ethyl]aniline?
The InChIKey is NQPDLODDMKCGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN/c1-10-8-11(2)16(12(3)9-10)13(4)20-15-7-5-6-14(18)17(15)19/h5-9,13,20H,1-4H3.
What are the key properties of 3-chloro-2-fluoro-N-[1-(2,4,6-trimethylphenyl)ethyl]aniline?
3-chloro-2-fluoro-N-[1-(2,4,6-trimethylphenyl)ethyl]aniline has a molecular weight of 291.80 g/mol, XLogP of 5.58, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-N-[1-(2,4,6-trimethylphenyl)ethyl]aniline is sourced from PubChem (CID 43122944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).